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Syntheses and Crystal Structures of 4-Amino-3-(3-hydroxypropyl)-1H-1,2,4-triazole-5(4H)-thione and 6-(4-Biphenylyl)-3-(3-hydroxypropyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine 被引量:1
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作者 邹开煌 张力学 +3 位作者 周三女 张安将 金建钰 尹萍 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第12期1517-1523,共7页
Starting with y-butyrolactone, 4-amino-3-(3-hydroxypropyl)-1H-1,2,4-triazole-5-(4H) thione 1 was prepared, and cyclization of it with 4-phenylbromoacetophenone gave 6-(4-biphenylyl)- 3-(3-hydroxypropyl)-7H-1,2... Starting with y-butyrolactone, 4-amino-3-(3-hydroxypropyl)-1H-1,2,4-triazole-5-(4H) thione 1 was prepared, and cyclization of it with 4-phenylbromoacetophenone gave 6-(4-biphenylyl)- 3-(3-hydroxypropyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine Ⅱ. The structures of Ⅰ and Ⅱ were determined by elemental analyses, IR, ^1H NMR, ^13C NMR, and X-ray diffraction. Crystal data for 1: C5H10N4OS, Mr = 174.23, monoclinic system, space group P21/c, a =8.4568(6), b = 22.8905(16), c = 9.2625(6) A, β= 114.172(1)°, V= 1635.82(19) A^3, F(000) = 736, Z= 8, Dc = 1.415 g/cm^3, 2 λ=0.71073 A,μ = 0.346 mm^-1 and the final R = 0.0603 for 2870 unique reflections with 1993 observed ones (I 〉 2σ(I). Crystal data for Ⅱ: C19H18N4OS, Mr = 350.43, monoclinic system, space group P21/c, a = 6.7481(7), b = 8.2647(8), c = 30.075(3) A, β= 94.445(2)°, V= 1672.3(3) A3, F(000) = 736, Z = 4, Dc = 1.392 g/cm^3, λ=0.71073 A,μ= 0.209 mm^-1 and the final R = 0.0667 for 3000 unique reflections with 2534 observed ones (I 〉 2σ(I)). In the crystal of compound Ⅱ, the five-membered triazole ring and two benzene rings are coplanar, while the six-membered thiadiazine ring is slightly distorted, with an r.m.s deviation of 0.227(1) A. Some hydrogen bonding interactions are observed and π-π stacking interactions between adjacent molecules are found in the packing diagrams of the two compounds. 展开更多
关键词 1H-1 2 4-triazole-5(4H)-thione 1 2 4-triazolo[3 4-b][1 3 4]thiadiazine synthesis spectral characterization crystal structure
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A Zinc TTR Complex with a Novel 2-D Structure (TTR=3-Amino-1H-1,2,4-triazole)
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作者 周薇薇 刘冰 +4 位作者 陈文通 郑发鲲 陈久桐 郭国聪 黄锦顺 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第6期703-706,共4页
The solvothermal reaction of 3-amino-1H-1,2,4-triazole (ttr) with Zn(ClO4)2·6H2O and NaCl in a 1:1:1 molar ratio gave a new complex [Zn(ttr)Cl]n with a 3-connected (4.82) 2-D structure. The layers stack... The solvothermal reaction of 3-amino-1H-1,2,4-triazole (ttr) with Zn(ClO4)2·6H2O and NaCl in a 1:1:1 molar ratio gave a new complex [Zn(ttr)Cl]n with a 3-connected (4.82) 2-D structure. The layers stack in the -ABAB- way along the c axis with abundant hydrogen bonding interactions to form the crystal structure. The complex [Zn(ttr)Cl]n crystallizes in the orthorhombic space group Pbca with a = 9.369(1), b = 10.049(1), c = 11.905(1)A, V = 1120.9(3)A^3, Z = 8.00, C2N4H3ZnCl, Mr = 183.90, Dc = 2.180 g/cm^3,μ = 4.740 mm^-1, F(000) = 720, S = 1.059 and T = 293(2) K. The final R = 0.0662 and wR = 0.2457 for 956 observed reflections with Ⅰ〉 2σ(Ⅰ), and R = 0.0689 and wR = 0.2504 for all data. 展开更多
关键词 1 2 4-triazole zinc(Ⅱ) 2-D network 4.82 net crystal structure
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Synthesis,Crystal Structure and Biological Activity of a Novel Complex:Co(L)_2(CH_3OH)_2Cl_2 (L=3-(1,2,4-Triazole-yl)-6-chloro-pyridazine) 被引量:2
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作者 汤宇 李秀荣 +1 位作者 韩新利 张智慧 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第3期357-361,共5页
The title compound, Co(L)2(CH3OH)2Cl2 (L = 3-(1,2,4-triazole-yl)-6-chloro-pyridazine) 1, has been synthesized and its crystal structure has been determined by X-ray analysis. Complex 1 crystallizes in the tric... The title compound, Co(L)2(CH3OH)2Cl2 (L = 3-(1,2,4-triazole-yl)-6-chloro-pyridazine) 1, has been synthesized and its crystal structure has been determined by X-ray analysis. Complex 1 crystallizes in the triclinic system, space group P1 with a = 6.018(3), b = 9.832(5), c = 9.921(5)A, a = 78.270(8), β = 74.550(8), γ = 83.807(8)°, V = 553.1(5)A^3, Z = 1, C14H16Cl4CoN10O2, Mr = 557.10, Dc = 1.673 g/cm^3, F(000) = 281,μ(MoKα) = 1.293 mm^-1, the final R = 0.0453 and wR = 0.1181 for 1539 observed reflections with I 〉 2σ(I). The Co(II) ion is in a distorted centrosymmetric six-coordinate octahedral environment with two Ntriazole, two Omethanol and two Cl atoms. Via hydrogen bonds the configuration of 1 has been extended into 1D chains which are developed to 2D layers via π-π sticking action, and these layers are further extended into a 3D network by hydrogen bonds. The antibacterial activity of the title compound has been detected, and the results show that the ligands and cobalt(II) complex exhibit certain fungicidal activity against several bacteria. Furthermore, the spectral properties of the title compound have been also studied and discussed. 展开更多
关键词 1 2 4-triazole PYRIDAZINE cobalt(II) complex crystal structure 1D chain
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Thermodynamic Study and Spectroscopic Analysis of a Charge-Transfer Complex between 3,5-Diamino-1,2,4-Triazole and 6-Methyl-1,3,5-Triazine-2,4-Diamine with Chloranilic Acid
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作者 Khairia M. Al-Ahmary Ashwaq T. Alharbi 《Open Journal of Physical Chemistry》 2020年第1期33-47,共15页
Studying of charge-transfer (CT) and proton transfer interactions is essential due to their important role in many biological field and industrial applications. The current work will add more information’s about the ... Studying of charge-transfer (CT) and proton transfer interactions is essential due to their important role in many biological field and industrial applications. The current work will add more information’s about the nature of interaction between 3,5-diamino-1,2,4-triazole (DAT) and 6-methyl-1,3,5-triazine-2,4-diamine (MTDA) with 3,6-dichloro-2,5-dihydroxy-p-benzoquinone (chloranilic acid CLA) which was studied spectrophotometrically in Ethanol (EtOH) and Methanol (MeOH) solvents at different temperatures. The molecular composition of the formed complexes was studied by applying continuous variation and spectrophotometric titration methods and found to be 1:1 charge transfer complex for both Complex (DAT:CLA) and (MTDA:CLA) which are produced. Minimum-Maximum absorbance’s method has been applied to calculate the formation constant KCT and molecular extinction coefficient (ε);they recorded high values confirming high stability of the produced complexes. Oscillator strength (f), transition dipole moment (μ), ionization potential (IP) and dissociation energy (W) of the formed CT-complexes were also determined and evaluated;they showed solvent dependency. It is concluded that the formation constant (KCT) of the complexes is found to depend on the nature of both electron acceptor and donors and on the polarity of solvents. 展开更多
关键词 3 5-Diamino-1 2 4-triazole 6-Methyl-1 5-Triazine-2 4-Diamine Charge Transfer Hydrogen Bond Spectroscopy
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Synthesis, Crystal Structure, Fluorescent Property and DFT Calculations of a New Zn(Ⅱ) Complex Based on 3-(2-Pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole 被引量:7
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作者 靳晓东 李冰 +2 位作者 高慧 张霞 刘万毅 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第7期1129-1136,共8页
A new coordination compound Zn(2,4'-bpt)2(H2O)(1) based on the versatile ligand 2,4'-Hbpt(2,4?-Hbpt = 3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure... A new coordination compound Zn(2,4'-bpt)2(H2O)(1) based on the versatile ligand 2,4'-Hbpt(2,4?-Hbpt = 3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a = 23.877(3), b = 0.7483(9), c = 1.2492(2) A, b = 92.681(2)°, V = 2230.6(4) A^3, Z = 4, Dc = 1.572 g/cm^3, m = 1.143 mm^-1, Mr = 527.85 and F(000) = 1080. The final R = 0.0581 and wR = 0.0898 with I 〉 2s(I). 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory(DFT) were employed in order to explicate the stability and chemical reactivity of 2,4'-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions. 展开更多
关键词 3-(2-pyridyl)-5-(4-pyridyl)-1H-1 2 4-triazole conformation crystal structure fluorescence theoretical analysis
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Theoretical Study on the Mechanism of a New Synthesis Reaction of 1,3,5-Substituted-1,2,4-triazoles by Carboxylic Acids,Amidines,and Hydrazines
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作者 王志玲 汪智娜 卢秀慧 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第3期367-374,共8页
The synthesis of 1,3,5-substituted-1,2,4-triazoles from α-imino-3-pyridine formic acid,acetamidine and anisole hydrazine as a model reaction in this paper and the synthesis mechanism of 1,3,5-substituted-1,2,4-triazo... The synthesis of 1,3,5-substituted-1,2,4-triazoles from α-imino-3-pyridine formic acid,acetamidine and anisole hydrazine as a model reaction in this paper and the synthesis mechanism of 1,3,5-substituted-1,2,4-triazole compounds from carboxylic acids,amidines and hydrazines have been first investigated with the B3 LYP/6-311++G** method.According to the potential energy profile,it can be predicted that the course of the reaction consists of five reactions containing six elementary reactions.The α-imino-3-pyridine formic acid and acetamidine form first an intermediate product through a dehydration reaction; the intermediate product further combines with hydrogen ion to form a positive ion; the positive ion reacts with anisole hydrazine by a dehydration reaction to form another positive ion; then,followed by two isomerization reactions,the final reaction with the acetate ion(Ac-) produces the final product.The research results reveal the laws of synthesis reaction of 1,3,5-substituted-1,2,4-triazoles by the carboxylic acids,amidines,hydrazines and their derivatives on theoretical level.It provides the systemic theoretical basis for the synthesis,development and application of 1,3,5-substituted-1,2,4-triazole compounds. 展开更多
关键词 1 3 5-substituted-1 2 4-triazole synthetic reaction potential energy profile molar gibbs free energy of reaction(△rGm)-
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Synthesis,Crystal Structure and Biological Activities of 1-((5-(4-(4-Chlorophenoxy)-2-chlorophenyl)-2,2,3-trimethyloxazolidin-5-yl)methyl)-1H-1,2,4-triazole 被引量:3
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作者 许良忠 毕文照 +2 位作者 杨志 孟凡磊 朱琪 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第11期1365-1369,共5页
The title compound 1-((5-(4-(4-chlorophenoxy)-2-chlorophenyl)-2,2,3-trimethyl-oxazolidin- 5-yl)methyl)-lH-1,2,4-triazole (C21H22Cl2N4O2)has been synthesized and characterized by elemental analysis, IR, 1H NM... The title compound 1-((5-(4-(4-chlorophenoxy)-2-chlorophenyl)-2,2,3-trimethyl-oxazolidin- 5-yl)methyl)-lH-1,2,4-triazole (C21H22Cl2N4O2)has been synthesized and characterized by elemental analysis, IR, 1H NMR, MS and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pi with a = 6.891(2), b = 9.074(2), c = 18.258(4)AA, α = 99.292(4), β = 95.105(4), γ = 108.068(3)°, C21H22Cl2N4O2, Mr = 433.33, V= 1059.3(4) Aa, Z = 2, Dc = 1.359 g/cm3, F(000) = 452,μ = 0.331 mm-1, the final R = 0.0448 and wR = 0.0994 for 3727 unique reflections. The dihedral angle between the oxazolidine ring taking an envelope conformation with a local pseudo-mirror and the triazole ring is 27.7(9)°. Weak intermolecular C-H...N hydrogen bonds and π-π interactions exist between the triazole rings of neighboring molecules, forming a three-dimensional network, which stabilizes the crystal structure. The primary biological test shows the target compound has certain fungicidal activity. 展开更多
关键词 1 2 4-triazole crystal structure SYNTHESIS fungicidal activity
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Syntheses of (3-Benzyl-4-Aroyl-1,2,4-Triazole-5-yl)[5-(3,4,5-Trimethoxylphenyl)-1,3,4-Oxadizole-2-yl] Sulfides
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作者 Xiao Ming FENG Rong CHEN Lian Fu TANG and Yao Zhong JIANG (Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences, Chengdu 610041) (To whom correspondence should be addressed ) 《Chinese Chemical Letters》 SCIE CAS CSCD 1997年第3期195-198,共4页
Twelve new (3-benzyl-4-aroyl-1,2,4-triazole-5-yl)[5-(3,4,5-trimethoxyphenyl)-1,3,4- oxadiazole-2-yl]sulfides(2) have been synthesized from the nucleophilic displacements of 3-benzyl-4- trimethoxyphenyl)-1,3,4-oxadiazo... Twelve new (3-benzyl-4-aroyl-1,2,4-triazole-5-yl)[5-(3,4,5-trimethoxyphenyl)-1,3,4- oxadiazole-2-yl]sulfides(2) have been synthesized from the nucleophilic displacements of 3-benzyl-4- trimethoxyphenyl)-1,3,4-oxadiazole(1). Compounds(2) were screened for their antibacterial activity against E.Coli at 0.01%. The results show that some compounds(2) have strong inhibiting effects 展开更多
关键词 Chen Zhang Syntheses of Benzyl-4-Aroyl-1 2 4-triazole-5-yl Oxadizole-2-yl Sulfides Trimethoxylphenyl
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Synthesis, Crystal Structure and Antibacterial Activities of 3-[3-Methyl-(2-thienyl)methyl- enehydrazinocarbonyl]-(1H)-1,2,4-triazole 被引量:1
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作者 YANG Jian-Guo PAN Fu-You SHAO Hong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第11期1286-1289,共4页
The title compound, C9H9N5OS, was synthesized by the reaction of 3-(1H)-1,2,4 -triazole hydrazine with 3-methyl-2-thiophenecarboxaldehyde in ethanol. The single crystal structure has been determined by X-ray diffrac... The title compound, C9H9N5OS, was synthesized by the reaction of 3-(1H)-1,2,4 -triazole hydrazine with 3-methyl-2-thiophenecarboxaldehyde in ethanol. The single crystal structure has been determined by X-ray diffraction analysis. The crystal belongs to monoclinic system, space group P2 1/n with a = 9.5550(10), b = 11.9847(12), c = 10.1074(11) A,β= 112.995(2)° V= 1065.47(19) A^3, Z = 4,μ = 0.290 mm^-1, Mr= 235.27, Dc = 1.467 g/cm^3 and F(000) = 488. The structure was solved by direct methods and refined to R = 0.0449. The crystal structure involves intermolecular hydrogen bonds of N-H…O and N-H…N as well as intramolecular hydrogen bond of N-H…N. Its biological activity has also been determined showing this type of compounds has certain antibacterial activity. 展开更多
关键词 SYNTHESIS crystal structure antibacterial activities 1H)-1 2 4-triazole
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Synthesis, Crystal Structure and Biological Activity of a New 1,2,4-Triazole Derivative 被引量:1
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作者 童建颖 武宏科 +1 位作者 孙娜波 刘幸海 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第4期607-611,共5页
A new 1,2,4-triazole containing cyclopropane moiety was synthesized and characterized by 1H NMR, MS and elemental analyses. The crystal structure of the title compound (C13H14FN3S, Mr= 263.33) has been determined by... A new 1,2,4-triazole containing cyclopropane moiety was synthesized and characterized by 1H NMR, MS and elemental analyses. The crystal structure of the title compound (C13H14FN3S, Mr= 263.33) has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/c with a = 12.614(3), b = 7.0202(14), c = 15.556(3)A, β = 110.92(3)°, V = 1286.7(4) A3, Z = 4, F(000) = 552, D,. = 1.359 g/cm3,μ = 0.25 mm-1, the final R = 0.0336 and wR = 0.0898 for 2568 observed reflections with 1 〉 2σ(/). A total of 10093 reflections were collected, of which 3045 were independent (Rint = 0.0268). The herbicidal activity of the title compound was determined, and this compound displays excellent herbicidal activity against Brassica campestris. 展开更多
关键词 1 2 4-triazole CYCLOPROPANE herbicidal activity SYNTHESIS
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Synthesis and Structure of a Ladder-like Co-crystal Cu^ICl with 3,5-Dipropyl-4-amino-1,2,4-triazole 被引量:5
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作者 闫娟枝 卢丽萍 +1 位作者 苏峰 朱苗力 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第3期401-407,共7页
Redox reaction of a mixture of CuC12·2H2O, HaPO3 and dpatrz (3,5-dipropyl- 4-amino-1,2,4-triazole) at room temperature yields one new compound, [Cu(1)(/.t2-dpatrz)aCu(1)CI2], with two independent cis- and... Redox reaction of a mixture of CuC12·2H2O, HaPO3 and dpatrz (3,5-dipropyl- 4-amino-1,2,4-triazole) at room temperature yields one new compound, [Cu(1)(/.t2-dpatrz)aCu(1)CI2], with two independent cis- and trans-propyl side chain molecules. Compound 1 crystallizes in monoclinic, space group P21/c with a = 7.474(1), b = 17.807(1), c = 18.851(1) A, β = 108.32(1)°, V = 2381.7(2) A3, Z = 4, C16H32CI2Cu2Ns, Mr = 534.48, Dc = 1.491 g.cm-3,μ = 2.03 mm-1, F(000) = 1104, GOOF = 1.050, the final R = 0.0445 and wR = 0.1162 for 3162 observed reflections (I 〉 2σ(I)). Compound 1 shows discrete dimeric structures (A and B) containing inversion centers and the Cu(l) ions are coordinated in triangle geometries. The isomers are connected by N-H…CI hydrogen bonds, chains with graph-set C(7) and rings R22(14) and C-H..'Jr interactions into stair-step chains (Tapes A and B) running parallel to the [01-1] direction. The N-H…C1 hydrogen bonds result in chain and cyclic structures with graph-sets C22(17) and R34(18) linking tapes A and B to form two-dimensional networks along the [031] direction. Packing of crystal 1 is stabilized by rings R34(18) and weak C-H…C1 hydrogen bonds parallel to the [01-2] direction. Bond valence sum (BVS) and UV-Vis absorption spectra support the existence of Cu(I) ions. Compound 1 exhibits extensive green blue phosphorescence in the solid state at room temperature. 展开更多
关键词 copper(I)-halide complex 1 2 4-triazole isomer ladder-like assembly luminescence
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Synthesis and crystal structure of a nitrogen-rich compound:3,5-diazido-1,2,4-triazole 被引量:1
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作者 李亚裕 庞思平 +1 位作者 孙成辉 李生华 《Journal of Beijing Institute of Technology》 EI CAS 2012年第3期421-426,共6页
The compound of 3,5-diazido-1,2,4-triazole was synthesized by the reaction of 2,5,2',5'-tetrachloro-1,1'-azo-1,3,4-triazole with sodium azide at 50 ℃.Its crystal structure was determined by single-crystal X-ray di... The compound of 3,5-diazido-1,2,4-triazole was synthesized by the reaction of 2,5,2',5'-tetrachloro-1,1'-azo-1,3,4-triazole with sodium azide at 50 ℃.Its crystal structure was determined by single-crystal X-ray diffraction.It crystallizes in monoclinic,space group Cc with a=1.212 4(2) nm,b=2.342 4(5) nm,c=0.804 74(16) nm,β=125.56(3)°,V=1.859 3(6) nm3,Z=4,C2HN9,Mr=151.04,Dc=1.62 g/cm3,F(000)=912 and μ(MoKa)=0.129 mm-1,the final R=0.039 7 and wR=0.087 4.X-ray analysis indicates a stronger intermolecular hydrogen bonding,leading to the formation of a trimmer,containing a nine-membered cyclic ring with graph-set R33(9) in the compound. 展开更多
关键词 3 5-diazido-1 2 4-triazole SYNTHESIS crystal structure
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Synthesis and Crystal Structure of 5-(p-Tolyl)-4-[2-(2,4-dichlorophenoxy)acetamido]-1,2,4-triazole-3-thione Ethyl Acetate Solvate 被引量:2
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作者 薛思佳 向长胜 +3 位作者 吁松瑞 孙晋峰 柴安 沈健 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第4期389-393,共5页
A novel compound 5-(p-tolyl)-4-[2-(2,4-dichlorophenoxy)acetamido]-1,2,4-tria zole- 3-thione 2a has been synthesized by the reaction of 5-(p-tolyl)-4-amino-1,2,4-triazole-3-thione 1 with 2-(2,4-dich/orophenoxy)... A novel compound 5-(p-tolyl)-4-[2-(2,4-dichlorophenoxy)acetamido]-1,2,4-tria zole- 3-thione 2a has been synthesized by the reaction of 5-(p-tolyl)-4-amino-1,2,4-triazole-3-thione 1 with 2-(2,4-dich/orophenoxy)acetyl ch/oride. Interestingly, the title compound 2 was obtained when 2a crystallizes from a mixed solution of petroleum ether and ethyl acetate, and it has been characterized by elemental analysis, IR, ^1H NMR spectra and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 9.780(5), b = 10.876(6), c = 11.615(6) /A, a = 104.822(7), β= 94.105(6), ), = 94.305(6)°, V= 1185.7(11)/A3, Z = 2,μ = 0.397 mm^-1, Mr= 497.39, Dx= 1.393 g/cm^3, F(000) = 516, S = 1.097, the final R = 0.0730 and wR = 0.2133 for 4111 unique reflections (Rint = 0.0525) with 3212 observed ones. The dihedral angles made by the triazole ring with the methyl- and chloro-substituted benzene rings are 43.5(7) and 50.2(9)°, respectively. Some intra- and intermolecular hydrogen bonds together with C-H…π interactions existing in the lattice stabilize the crystal structure. 展开更多
关键词 1 2 4-triazole-3-thione crystal structure SOLVATE synthesis
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Syntheses,Structures and Luminescent Properties of Cd(Ⅱ)/Zn(Ⅱ) Coordination Polymers Based on the Flexible 4-Substituted Bis(1,2,4-triazole) Ligand 被引量:3
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作者 彭艳芬 刘天宝 吴秋艳 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第7期1156-1163,共8页
Two new cadmium(II) and zinc(II) coordination polymers, {[Cd(btre)0.5- (mip)(H2O)2]·H2O}n (1) and [Zn(btre)(mip)]n (2), were synthesized at room temperature condition and characterized by IR spe... Two new cadmium(II) and zinc(II) coordination polymers, {[Cd(btre)0.5- (mip)(H2O)2]·H2O}n (1) and [Zn(btre)(mip)]n (2), were synthesized at room temperature condition and characterized by IR spectra, elemental analyses, single-crystal and powder X-ray diffractions (btre = 1,2-bis(1,2,4-triazol-4-yl)ethane, H2mip = 5-methyl-1,3-benzenedicarboxylic acid). Complex 1 belongs to the triclinic system, P space group, with a = 8.9830(6), b = 10.0579(6), c = 10.2479(9) , α = 98.837(6), β = 115.975(8), γ = 106.370(6)°, V = 756.30(11) 3 and Z = 2; complex 2 crystallizes in monoclinic, space group P21/c, with a = 7.0332(3), b = 14.9947(7), c = 15.9689(7) ?, β = 97.1170(10)°, V = 1671.12(13) ?3 and Z = 4. Compounds 1 and 2 based on the same N/O-donor ligands show different structures. The one-dimensional chains of 1 are further linked by hydrogen bonding and π-π interactions to yield a three-dimensional supramolecular structure. The two-dimensional (6,3) networks of 2 are further extended into a 3D framework via π-π interactions. Thermal stabilities and luminescence of 1 and 2 were investigated. 展开更多
关键词 1 2-bis(1 2 4-triazol-4-yl)ethane 2D (6 3) network luminescence coordination polymer
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Synthesis and plant-growth regulatory activities of novel imine derivatives containing 1H-1,2,4-triazole and thiazole rings 被引量:6
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作者 Qin, Xue Yu, Hai Bo +5 位作者 Dai, Hong Qin, Zhen Fang Zhang, Xin Bing, Gui Fang Wang, Ting Ting Fang, Jian Xin 《Chinese Chemical Letters》 SCIE CAS CSCD 2010年第3期283-286,共4页
Eleven new imine derivatives 6 containing 1H-1,2,4-triazole and thiazole rings were synthesized by the condensation of 5-((1H- 1,2,4-triazol-1-yl)methyl)-4-tert-butylthiazol-2-amine with various substituted benzaldehy... Eleven new imine derivatives 6 containing 1H-1,2,4-triazole and thiazole rings were synthesized by the condensation of 5-((1H- 1,2,4-triazol-1-yl)methyl)-4-tert-butylthiazol-2-amine with various substituted benzaldehydes.The structures of the title compounds were characterized by ~1H NMR,MS and elemental analysis.The plant-growth regulatory activities of these compounds were evaluated.The primary bioassay results indicated that these target compounds exhibited promising plant-growth regulatory activities. 展开更多
关键词 1H-1 2 4-triazole THIAZOLE SYNTHESIS IMINE Plant-growth regulatory activity
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Catalytic Kinetic on the Thermal Decomposition of Ammonium Perchlorate with a New Energetic Complex Based on 3,5-Bis(3-pyridyl)-1H-1,2,4-triazole 被引量:2
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作者 高慧 李冰 +3 位作者 靳晓东 毕淑娴 田晓燕 刘万毅 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第12期1902-1911,共10页
A new energetic complex,[Co(3,3?-Hbpt)(Htm)]·H_2O(1,3,3?-Hbpt = 3,5-bis(3-pyridyl)-1H-1,2,4-triazole and H_3tm = trimesic acid),has been synthesized by hydrothermal reactions and characterized by single... A new energetic complex,[Co(3,3?-Hbpt)(Htm)]·H_2O(1,3,3?-Hbpt = 3,5-bis(3-pyridyl)-1H-1,2,4-triazole and H_3tm = trimesic acid),has been synthesized by hydrothermal reactions and characterized by single-crystal X-ray diffraction,elementary analysis,IR spectroscopy,thermogravimetric analysis and X-ray powder diffraction. Single-crystal X-ray diffraction indicates that the complex belongs to triclinic system,space group P 1 with a = 10.0911(1),b = 10.2573(1),c = 10.6393(1) ?,α = 103.793(2),β = 101.041(2),γ = 107.918(3)o,V = 974.9(2) ?~3,Z = 2,D_c = 1.732 g·cm-3,μ = 0.941 mm^(-1),M_r = 508.31,F(000) = 518,the final R = 0.0523 and wR = 0.0935 with I 〉 2σ(I). In the title complex,Co(Ⅱ) ions are connected by Htm2-anions generating 1D ladder-like chains which are linked by 3,3?-Hbpt to form 1D cages. In addition,the thermal decomposition of ammonium perchlorate(AP) with complex 1 was explored by differential scanning calorimetry(DSC). AP is completely decomposed in a shorter time in the presence of complex 1,and the decomposition heat of the mixture is 2.531 kJ·g^(-1),significantly higher than that of pure AP. By Kissinger's method,the ratio of Ea/ln(A) is 11.05 for the mixture,which indicates that complex 1 shows good catalytic activity toward the AP decomposition. 展开更多
关键词 3 5-bis(3-pyridyl)-1H-1 2 4-triazole ammonium perchlorate catalytic thermal decomposition
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Synthesis and Crystal Structure of Picrates of 3,5-Diamino-1,2,4-triazole 被引量:1
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作者 赵鹏 任莹辉 +4 位作者 李丹 赵风起 仪建华 宋纪蓉 马海霞 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第6期957-961,共5页
The title compound C2N5H6+C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtain... The title compound C2N5H6+C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtained at room temperature.The structure was characterized by elemental analysis and IR and determined by X-ray diffraction analysis.Crystallographic data:C8N8H8O7,Mr = 328.22,monoclinic,space group C2/c with a = 22.815(2),b = 4.8086(5),c = 22.564(2),β = 93.976(2)°,V = 2469.6(4)3,Dc = 1.766 g/cm3,Z = 8,μ = 0.156 mm-1,F(000) = 1344,the final R= 0.0309,wR= 0.0864. 展开更多
关键词 picric acid(PA) 3 5-diamino-1 2 4-triazole(DAT) synthesis X-ray diffraction
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Synthesis and Crystal Structure of 3-(2-Hydroxybenzly)-4-(4-Hydroxybenzylideneamino)-(1H) -1,2,4-Triazole-5-Thione and Its Antibacterial Activities 被引量:1
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作者 YANG Jian-Guo PAN Fu-You 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第12期1403-1407,共5页
The title compound C15H12N4O2S was synthesized by the reaction of 3-(2-hydroxybenzyl)-4-amino-(1H)-1,2,4-triazole-5-thione with 4-hydroxybenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and element... The title compound C15H12N4O2S was synthesized by the reaction of 3-(2-hydroxybenzyl)-4-amino-(1H)-1,2,4-triazole-5-thione with 4-hydroxybenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and elemental analysis. Its structure has been determined by X-ray diffraction analysis. The crystal belongs to monoclinic, space group C2/c with a = 27.990(3), b = 13.1326(14), c = 7.9770(8) A, β= 105.787(2)°, V = 2821.6(5)A^3, Z = 8, Mr= 312.35,μ= 0.243 mm^-1, Dc = 1.471 g/cm^3 and F(000) = 1296. The structure was solved by direct methods.and refined to a Rint value of 0.0388. The crystal structure involving in intermolecular N-H…S and O-H…S hydrogen bonds is observed, meanwhile intramolecular O-H…N hydrogen bond is also found. Their biological activities have been measured. The results show that this type of compound has certain antibacterial activity for Staphylococous aureus and Bacillus subtilis. 展开更多
关键词 1 2 4-triazole-5-thione X-ray diffraction crystal structure synthesis antibacterial activities
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5-Nitro-1,2,4-triazole-3-one:A Review of Recent Advances 被引量:4
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作者 Sabrina Hanafi Djalal Trache +2 位作者 Slimane Abdous Zineddine Bensalem Abderrahmane Mezroua 《含能材料》 EI CAS CSCD 北大核心 2019年第4期326-347,I0007,共23页
The 3?Nitro?1,2,4?triazole?5?one(NTO)is a high energy density materials of keen interest for both commercial and scientific worlds owing to its reduced sensitivity,better thermal stability and high performances. It pl... The 3?Nitro?1,2,4?triazole?5?one(NTO)is a high energy density materials of keen interest for both commercial and scientific worlds owing to its reduced sensitivity,better thermal stability and high performances. It plays a significant role to replace the current energetic ingredients. In this review,we summarize various strategies involved in the synthesis of NTO as well as the existing approaches to tailor its particle morphology and sizes. The most prominent properties of NTO,such as insensitivity and performance,which are usually required to produce efficient formulations,have been concisely discussed. In addition,this overview reports on some newer forms of NTO including derivatives and co?crystals available in the literature,which can enhance the NTO features and extend its applications. The advantages and shortcomings of various NTO forms for specific and potential use are also highlighted together with the attempts made to overcome these issues. Therefore,efforts will certainly continue to improve characteristics and performances of NTO either by chemical modification or by co?crystallization in order to produce promising formulations for widespread applications in the near future. 展开更多
关键词 Triazolone 3-nitro-1 2 4-triazole-5-one(NTO) synthesis properties particle morphology DERIVATIVES CO-CRYSTALS applications
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Two New Metal-organic Frameworks Constructed from 3,4,5-Substituted-1,2,4-Triazole Ligands 被引量:1
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作者 陈水生 乔瑞 +1 位作者 杨松 凡素华 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第9期1415-1421,共7页
Two new complexes,[Zn(L1)2(SCN)2]·H2O(1,L1 = 3,5-dimethyl-4-p-tolyl-4H1,2,4-triazole and [Cd3(L2)6(SCN)6](2,L2 = 3,5-dimethyl-4-phenyl-4H-1,2,4-triazole),have been hydrothermally prepared and character... Two new complexes,[Zn(L1)2(SCN)2]·H2O(1,L1 = 3,5-dimethyl-4-p-tolyl-4H1,2,4-triazole and [Cd3(L2)6(SCN)6](2,L2 = 3,5-dimethyl-4-phenyl-4H-1,2,4-triazole),have been hydrothermally prepared and characterized by single-crystal X-ray diffraction,IR spectroscopy,elemental analysis and PXRD.Complex 1 crystallizes in monoclinic,space group P21 /n with a = 11.246(13),b = 9.640(11),c = 26.13(3),β = 100.97(3),V = 1108.5(3) 3,Z = 4,C24 H28 N8 OS2 Zn,Mr = 572.02,Dc = 1.366 g/cm3,μ = 1.065 mm-1,S = 0.992,F(000) = 1184,the final R = 0.0602 and wR = 0.1700 for 2925 observed reflections(I 2σ(I)).Complex 2 crystallizes in triclinic,space group P1 with a = 11.6669(3),b = 12.0957(2),c = 14.3674(3),α = 105.380(3),β = 91.020(2),γ = 92.4100(10)o,V = 1952.30(7)3,Z = 1,C66H66N24S6Cd3,Mr = 1725.08,Dc = 1.467 g/cm3,μ = 1.025 mm-1,S = 1.037,F(000) = 870,the final R = 0.0336 and wR = 0.0946 for 7819 observed reflections(I 2σ(I)).In the title complexes,complex 1 is a mononuclear molecule where the centre Zn(II) coordinates to two 3,4,5-substituted 1,2,4-triazole ligands(L1) and two terminal SCN-anions in a tetrahedral environment while six-coordinated centre Cd(II) atoms with octahedral geometry in complex 2 are bridged by virtue of substituted 1,2,4-triazole(L2) in N1,N2-bridging mode and μ2-N,N-SCN-anions into a trinuclear molecule. 展开更多
关键词 synthesis 1 2 4-triazole metal-organic framework crystal structure
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