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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 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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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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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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Syntheses, Structures, and Luminescence Properties of Two New Open-framework Zinc Phosphites Based on 1,2,4-Triazole Derivatives 被引量:1
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作者 闫娟枝 卢丽萍 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第8期1331-1338,共8页
With 1,2,4-triazole derivatives as structure directing agents, two new openframework zinc phosphites, [Zn(atrz)(HPO3)]n(1) and [Zn(dmatrz)(HPO3)]n(2)(atrz = 4-amino-1,2,4-triazole, dmatrz = 4-amino-3,5-di... With 1,2,4-triazole derivatives as structure directing agents, two new openframework zinc phosphites, [Zn(atrz)(HPO3)]n(1) and [Zn(dmatrz)(HPO3)]n(2)(atrz = 4-amino-1,2,4-triazole, dmatrz = 4-amino-3,5-dimethyl-1,2,4-triazole) have been synthesized and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, powder and single-crystal X-ray diffractions. Both compounds are isostructure and crystallize in the P21/c space group of monoclinic system. Compound 1: a = 9.629(1), b = 7.384(1), c = 10.274(1) A, β = 110.729(3)°, V = 683.26(2) A^3, Z = 4, Mr = 229.44, Dc = 2.230 g/cm^3, F(000) = 456, S = 1.10, μ = 3.79 mm^(–1), R = 0.0181 and w R = 0.0466 for 1121 observed reflections((40) 〉 2s((40))). Compound 2: a = 10.786(2), b = 8.921(1), c = 9.749(1) A, β = 107.3°, V = 895.6(3) A^3, Z = 4, Mr = 257.49, Dc = 1.910 g/cm^3, F(000) = 520, S = 1.00, μ = 2.90 mm^(–1), R = 0.018 and wR = 0.051 for 1581 observed reflections((40) 〉 2s((40))). Both compounds are built up into 4.8-net 2D open-frameworks of vertex-linked Zn O4 and HPO3 units(3.57 × 4.53 A^2 for 1 and 4.43 × 5.90 A^2 for 2). The structures consist of left-, right-handed helical chains that are connected through oxygen atoms to form an undulated 2D sheet stack, which can be topologically regarded as 4.8~2 nets. Solid-state luminescence properties and thermo gravimetric analyses of these two compounds were investigated, respectively. 展开更多
关键词 zinc phosphites 1 2 4-triazole structure luminescence property
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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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Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers 被引量:1
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作者 LU Ya-Lin GONG Xue-Dong JU Xue-Hai MA Xiu-Fang XIAO He-Ming 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第8期1004-1010,共7页
Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory (DPT) method at the B3... Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory (DPT) method at the B3LYP/6-311++G** level. The maximum intermolecular interaction energy is -35.42 kJ/mol via the basis set superposition error-correction (BSSE) and zero point energy-correction (ZPE). Charge transfers between the two subsystems are small. The vibration analysis of optimized configurations was performed, and the thermodynamic property changes from monomer to dimer have been obtained with the temperature ranging from 200 to 800 K on the basis of statistical thermodynamics. It is found that the hydrogen bonds contribute to the dimers dominantly, and the extent of intermolecular interaction is mainly determined by the hydrogen bonds' strength rather than their number. The dimerization processes of Ⅳ, Ⅴand Ⅵ can occur spontaneously at 200 K. 展开更多
关键词 4-amino-5-nitro-1 2 3-triazole intermolecular interaction density functional theory thermodynamic properties
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Synthesis and Crystal Structure Analysis of 4-Dibenzaldehydeamino-4H-1,2,4-triazole Diacetate
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作者 赵庆山 周惠良 +2 位作者 毛菊林 胡奇林 刘万毅 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第12期1609-1612,共4页
The new title compound 4-dibenzaldehydeamino-4H-1,2,4-triazole diacetate (C16H18N8O4,Mr = 386.38) has been prepared and its crystal structure was determined by single- crystal X-ray diffraction. The crystal is of mo... The new title compound 4-dibenzaldehydeamino-4H-1,2,4-triazole diacetate (C16H18N8O4,Mr = 386.38) has been prepared and its crystal structure was determined by single- crystal X-ray diffraction. The crystal is of monoclinic,space group P21/n with a = 8.1371(17),b = 7.1237(12),c = 16.325 (2)A,β = 100.366(2)°,V = 930.9(3) A^3,Z = 2,Dc = 1.378,F(000) = 404,μ = 0.104 mm^-1,MoKa radiation (λ = 0.71073 ),R = 0.0307 and wR = 0.1196 for 4632 observed reflections with I 〉 2σ(I). X-ray diffraction analysis reveals that the molecule is not flat and the crystal structure is stabilized mainly by van der Waals interactions. 展开更多
关键词 crystal structure 4-dibenzaldehydeamino-4H-1 2 4-triazole diacetate SYNTHESIS
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Synthesis and Crystal Structure of Ag_2(admtrz)_2(CF_3CO_2)_2(admtrz=4-amino-3,5-dimethyl-1,2,4-triazole)
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作者 刘家成 郭国聪 +6 位作者 马宏伟 杨春 周国伟 郑发鲲 林善伙 王明盛 黄锦顺 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2002年第4期371-373,共3页
The title compound (Ag2F6O4N8C12H16, Mr = 666.07) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Fddd with cell parame... The title compound (Ag2F6O4N8C12H16, Mr = 666.07) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Fddd with cell parameters: a = 12.2718(1), b = 23.3229(1), c = 29.1918(1) ? V = 8355.10(8) 3, Z = 16, Dc = 2.118 g/cm3, F(000) = 5184 and m = 1.966 mm-1. The structure was solved by direct methods and refined by full-matrix least-squares methods. The final R = 0.0624 and Rw = 0.1699 for 1584 observed reflections with I ≥ 2.0s(I). The molecular structure consists of two trigonal silver atoms bridged by double triazole ligands. The distance between the two silver atoms Ag(1)…Ag(1A) is 3.475(2) ? 展开更多
关键词 synthesis silver 4-amino-3 5-dimethyl-1 2 4-triazole crystal structure
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Synthesis, Crystal Structure and Biological Activity of 4-Amino-2,4-dihydro-5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-3H-1,2,4-triazole-3-thione Schiff Base
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作者 WANG Zi-Jian SUN Xiao-Hong +4 位作者 LIU Yuan-Fa CHEN Bang JIN Ru-Yi SHEN Sheng-Qiang MA Hai-Xia 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第2期212-218,共7页
The target compound 1,2,4-triazole Schiff base containing pyrazole ring was synthesized by 4-amino-2,4-dihydro-5-((3,5-dimethyl- lH-pyrazol-1-yl)methyl)-3H-1,2,4-triazole-3-thione and 3,4,5-trimethoxy benzaldehyde... The target compound 1,2,4-triazole Schiff base containing pyrazole ring was synthesized by 4-amino-2,4-dihydro-5-((3,5-dimethyl- lH-pyrazol-1-yl)methyl)-3H-1,2,4-triazole-3-thione and 3,4,5-trimethoxy benzaldehyde.The structure was confirmed by IR,~1H NMR,H RMS,elemental analysis and single-crystal X-ray diffraction.The crystal belongs to the triclinic system,space group P1 with a = 7.8772(17),b = 8.2986(18),c = 15.392(3) A,α= 93.360(4),β= 94.609(4),γ= 93.584(4)°,C(18)H(22)N6O3S,Mr= 402.47,V= 998.9(4) A^3,Z= 2,F(000) = 422,Dc =1.335 g/cm^3,μ= 0.194 mm^(-1),the final R = 0.0533 and wR = 0.1329 for 3517 observed reflections with I 2σ(I).The preliminary bioassay results indicate that the target compound has good fungicidal activity against Gibberlla nicotiancola in EC50 value and F.O.f.sp.niveum in EC(95) value. 展开更多
关键词 Schiff base 1 2 4-triazole PYRAZOLE SYNTHESIS structure biological activity
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4-Amino-1,2,4-triazole Resin-supported Palladium Complex as Phosphine-free Catalyst for Suzuki Reaction in Aqueous Phase
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作者 WU Xiang-mei WANG Yan GUO Sheng-rong 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2010年第2期331-334,共4页
1 Introduction The Suzuki cross-coupling reaction is a powerful and versatile method for the generation of unsymmetrical biaryls from arylboronic acids and aryl halides in a single step. However, the reaction is usua... 1 Introduction The Suzuki cross-coupling reaction is a powerful and versatile method for the generation of unsymmetrical biaryls from arylboronic acids and aryl halides in a single step. However, the reaction is usually performed in the presence of Pd catalyst along with phosphine ligand, which sometimes creates practical problems because organophosphines tend to be expensive, poisonous, and air sensitive. Recently, phos-phine-free ligands, 展开更多
关键词 Suzuki reaction Phosphine-free ligand PALLADIUM 4-Amino-1 2 4-triazole resin
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Synthesis, Structure and Biological Activity of 3-Methyl-4-(3-nitrobenzylideneamino)-5-ethoxycarbonyl-methylsulfanyl-1,2,4-triazole
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作者 杨清翠 孙晓红 +3 位作者 刘源发 陈邦 靳如意 马海霞 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第2期197-202,共6页
A Schiff base was synthesized by 3-methyl-4-amino-5-ethoxycarbonyl-methylsul- fanyl-1,2,4-triazole with 3-nitrobenzaldehyde. The structure was confirmed by IH NMR, IR, H RMS, TGA techniques and X-ray diffraction. The ... A Schiff base was synthesized by 3-methyl-4-amino-5-ethoxycarbonyl-methylsul- fanyl-1,2,4-triazole with 3-nitrobenzaldehyde. The structure was confirmed by IH NMR, IR, H RMS, TGA techniques and X-ray diffraction. The crystal belongs to monoclinic system, space group P21/c, with a = 8.965(2), b = 21.903(5), c = 9.197(2) ,A, β = 114.011(4)°, CIaH15NsOnS, Mr = 349.08, V= 1649.7(6) A3, De = 1.407 g·cm-3, Z = 4, F(000) = 728,μ =0.226 mm1, the final R = 0.0574 and wR = 0.1336 for 2932 unique reflections with 1 〉 2σ(I). Furthermore, the biological activity to four vegetable pathogens has been tested. The title compound exhibits better biological activity to four vegetable pathogens compared to the Schiff base without 5-ethoxycarbonyl and to Gibberlla saubinetti in EC95 compared with triadimefon. 展开更多
关键词 Schiff base crystal structure 4H-4-amino-l 2 4-triazole biological activity
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Synthesis and Biological Activity Study of New Schiff and Mannich Base Ligands Derived from Isatin and 3-Amino-1,2,4-triazole and Their Metal Complexes
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作者 Ahlam J. Abdulghani Nada. M. Alabidy 《Journal of Chemistry and Chemical Engineering》 2011年第1期61-72,共12页
Two new Mannich and Schiff base ligands namely: (1-(3'-amino-methyl-1'(H)-1',2',4'-triazole)-3-(1'(H)-l',2',4'- triazole-3'-yl) iminoisatin (Lt) and l-morpholinomethyl-3-(1'(H)-1',2',4'-tr... Two new Mannich and Schiff base ligands namely: (1-(3'-amino-methyl-1'(H)-1',2',4'-triazole)-3-(1'(H)-l',2',4'- triazole-3'-yl) iminoisatin (Lt) and l-morpholinomethyl-3-(1'(H)-1',2',4'-triazolyl)iminoisatin (LII) were prepared from condensation reaction of the new Schiff base 3-(l'(H)-l',2',4'-triazole-3'-yl)iminoisatin (SBH) (0.01 mol) with formaldehyde and 3-amino-l,2,4-triazole (3-At) or with formaldehyde and morpholine (0.01 mole each) respectively. Structures were characterized by tH NMR, CHN analyses, mass spectra and IR spectra. Metal complexes were synthesized by heating each ligand (0.02 mo with metal salts (0.01 moo in ethanol or ethanol: acetone mixture respectively. The formula of metal complexes were suggested depending on CHN and thermal analyses, metal and chloride contents, IR and UV-visible spectra, magnetic moments (laefr) and conductivity measurements. All complexes were of octahedral geometry except palladium (II) complexes which were square planar. The two ligands and some selected metal complexes showed various antibacterial and cytotoxic effects. 展开更多
关键词 Mannich Schiff base ISATIN 3-amino-1 2 4 -triazole.
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Solid Phase Synthesis of 3,4,5-Trisubstituted-1,2,4-Triazoles Derivatives from the Resin-Bound Acylhydrazines
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作者 Rongjian Xie Xingang Liu +1 位作者 Chao Mai Zhanxiang Liu 《International Journal of Organic Chemistry》 2013年第1期35-40,共6页
An extension of our methodology on solid-phase synthesis of 3,4,5-trisubstituted-1,2,4-triazoles under mild conditions has been developed. Firstly, the resin-bound acylhydrazine is reacted with orthoesters to provide ... An extension of our methodology on solid-phase synthesis of 3,4,5-trisubstituted-1,2,4-triazoles under mild conditions has been developed. Firstly, the resin-bound acylhydrazine is reacted with orthoesters to provide resin-bound 1,3,4-oxadiazoles. Secondly, condensation of 1,3,4-oxadiazoles resin with the corresponding arylamines hydrochloride to form the the resin-bound triazoles. 3,4,5-Trisubstituted-1,2,4-triazoles derivatives were obtained from resin-bound acylhydrazines in several steps providing 78% - 87% overall yields and excellent purity. The advantages of this method include straightforward operation and high yield and purity of the products. 展开更多
关键词 Resin-Bound Acylhydrazine Solid-Phase Synthesis 1 2 4-triazoles
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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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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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Aromatic Multicarboxylate Ligands Tuned One-and Three-dimensional Zn(Ⅱ) Coordination Polymers Based on 3-(1H-pyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole
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作者 WANG Yu-Fang WANG Li-Ya 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第8期1329-1336,共8页
Two aromatic multicarboxylate ligands tuned Zn(Ⅱ) coordination polymers, namely, {[Zn0.5(H2L)(tp)0.5(H2O)]H2O}n(1) and {[Zn2(HL)(btc)(H2O)]H2O}n(2)(H2L = 3-(1 Hpyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole, H2tp = te... Two aromatic multicarboxylate ligands tuned Zn(Ⅱ) coordination polymers, namely, {[Zn0.5(H2L)(tp)0.5(H2O)]H2O}n(1) and {[Zn2(HL)(btc)(H2O)]H2O}n(2)(H2L = 3-(1 Hpyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole, H2tp = terephthalic acid;H3 btc = 1,3,5-benzenetricarboxylic) have been synthesized. Their structures were characterized by single-crystal X-ray diffraction analysis, elemental analyses and infrared spectra. Compound 1 possesses a one-dimensional chain structure and is finally extended into a three-dimensional supramolecular architecture though hydrogen bonding interactions. Compound 2 shows a three-dimensional framework. Meanwhile, compounds 1 and 2 exhibit luminescent emission in the solid, and can be investigated as potential luminescent materials. 展开更多
关键词 coordination polymer 3-(1H-pyrazol-4-yl)-5-(pyridin-3-yl)-1 2 4-triazole AROMATIC multicarboxylate luminescence
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Design,synthesis,and biological evaluation of 1,2,4-triazole derivatives as potent antitubercular agents
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作者 Yu Wen Shichun Lun +8 位作者 Yuxue Jiao Wei Zhang Tianyu Hu Ting Liu Fan Yang Jie Tang Bing Zhang William R.Bishai Li-Fang Yu 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第3期326-331,共6页
Inhibition of mycobacterial membrane protein large 3(MmpL3)thereby affecting the mycolic acid biosynthetic pathway has been proven to be an effective strategy for developing antitubercular drugs.Based on the X-ray cry... Inhibition of mycobacterial membrane protein large 3(MmpL3)thereby affecting the mycolic acid biosynthetic pathway has been proven to be an effective strategy for developing antitubercular drugs.Based on the X-ray crystal structure of MmpL3 inhibitor complexes,a series of novel 1,2,4-triazole derivatives were designed,synthesized and evaluated antitubercular activity against Mtb strain H37Rv.Comprehensive structure–activity relationship exploration resulted in the identification of compounds 21 and 28,which possess potent antitubercular activity against Mtb strain H37Rv[minimum inhibitory concentration(MIC)=0.03–0.13μg/mL]and the clinical isolates of multidrug resistance(MDR)and extensive drug resistance(XDR)tuberculosis(MIC=0.06–1.0μg/mL).Moreover,compounds 21 and 28 showed neglectable cytotoxicity(IC_(50)≥32μg/mL)to the mammalian Vero cells and favorable physicochemical and pharmacokinetic properties according to the in silico absorption,distribution,metabolism and excretion(ADME)prediction.Finally,the potential target of representative 1,2,4-triazole 28 was identified to be MmpL3 using a microscale thermophoresis(MST)assay. 展开更多
关键词 TUBERCULOSIS MDR and XDR-TB MmpL3 inhibitor 1 2 4-triazole Structure-based drug design
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Synthesis,Crystal Structure,DFT Studies and Antifungal Activity of 5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole 被引量:3
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作者 翟志文 石延霞 +6 位作者 杨明艳 孙召慧 翁建全 谭成侠 刘幸海 李宝聚 张永刚 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第1期25-33,共9页
5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and ... 5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation(DFT) and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929(3),b=12.715(4),c=15.161(5) A°,β = 106.142(3)o,V = 1653.3(9) A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ(I). Theoretical calculation of the title compound was carried out with B3LYP/6-31G(d,p). The full geometry optimization was carried out using the 6-31G(d,p) basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity. 展开更多
关键词 1 2 3-thiadiazole 1 2 4-triazole synthesis crystal structure theoretical calculation antifungal activity
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A New Nickel(Ⅱ) Coordination Compound Constructed by Pyridyl-triazole and Oxybis(Benzoic Acid): Synthesis,Crystal Structure and the Effect on the Thermal Decomposition of Ammonium Perchlorate 被引量:5
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作者 韩晶 李婷 李冰 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第2期253-259,共7页
A new energetic complex, Ni(3,4'-Hbpt)2(Hoba)2(H20)2 (3,4'-Hbpt = 3-(3-pyridyl)- 5-(4'-pyridyl)-l-H-l,2,4-triazole and H2oba = 4,4'-oxybis(benzoic acid)), has been synthesized by hydrothermal reactio... A new energetic complex, Ni(3,4'-Hbpt)2(Hoba)2(H20)2 (3,4'-Hbpt = 3-(3-pyridyl)- 5-(4'-pyridyl)-l-H-l,2,4-triazole and H2oba = 4,4'-oxybis(benzoic acid)), has been synthesized by hydrothermal reaction and characterized by elemental analysis, IR spectroscopy, single-crystal X-ray diffraction, thermogravimetric analyses and X-ray powder diffraction. Single-crystal X-ray diffraction analysis indicates that the complex belongs to the monoclinic system, space group P2j/c with a = 10.2357(9), b = 24.594(2), c = 10.4225(9)/k, β = 114.0110(10)°, V = 2396.7(4) A3, Dc = 1.460 g/cm3,μ = 0.482 mm-1, Mr = 1053.63, F(000) = 1088, Z = 2, the final R = 0.0358 and wR = 0.0973 with I 〉 2σ(I). Both 3,4'-Hbpt and H2oba ligands adopt monodentate modes linking one Ni(II) ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 3D supramolecular architecture with hydrogen bonds. In addition, the catalytic performance for thermal decomposition of the efficacy of ammonium perchlorate (AP) is explored by differential scanning calorimetry (DSC), which indicates that the complex is a good candidate for a promoter of the thermal decomposition of ammonium perchlorate. 展开更多
关键词 3-(3-pyridyl)-5-(4'-pyridyl)-l-H-l 2 4-triazole 4 4'-oxybis(benzoic acid) crystal structure thermal decomposition ammonium perchlorate
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