Synthesis, Structure and Magnetic Property of a New MOF with Triazolate and Azido Heterobridges

A new magnetic MOF with cyclic triazolate and linear azido mediators, [Co2（trz）3fN3）], 1 （trz- = 1,2,4-triazolate）, was hydrothermally synthesized and structurally and magnetically characterized. 1 crystallizes in the rhombohedral P63/mmc space group with a = b = 10.0716（17）, c = 7.5860（14） A, V = 666.4（2） A3, Dc = 1.814 g/cm3, Mr = 364.09, Z = 2, F（000） = 360,μ = 2.499 mm-1, the final R = 0.0676 and wR = 0.1952 for 229 observed reflections with 1 〉 20（/）. Complex 1 consists of linear {Co（trz）3}n chains passing through a C6 rotation axis, which are interconnected with tetrahedral Con ion by μ3-trz- ligands into a hexagonal three-dimensional antiferromagnetic framework.

A Novel 3D Silver-triazolate Coordination Polymer with 6.10~2 Topology：Synthesis,Crystal Structure and Phosphorescence

A novel three-dimensional （3D） silver（I） coordination polymer, namely [Ag2（dmtrz）2]n （1） （Hdmtrz=3,5-dimethyl-1H,1,2,4-triazole）, was synthesized through diffusion method. 1 was characterized by elemental analysis, FT-IR spectroscopy, thermogravimetric analysis （TGA） and single-crystal X-ray diffraction. 1 crystallizes in the orthorhombic system, space group Iba2 with a=12.5026（10）, b=7.6026（6）, c=18.8981（17）, V=1796.3（3）3, Z=6, Mr=407.98, Dc=2.263 g·cm-3, μ=3.252 mm-1, F（000）=1176, the final R=0.0304 and wR=0.0634 for 1310 observed reflections （I 〉 2σ（I））. In the structure of 1, silver（I） centers are triconnected to dmtrz ligands, forming the （3,3）-connected 3D coordination polymer with a 6.102 topology. The luminescence property of 1 was also studied in solid state at room temperature.

Divalent nitrogen-rich cationic salts with great gas production capacities

Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction from the readily available reactant.Their energetic salts with high nitrogen content were proved to be rare examples of divalent monocyclic/fused cyclic cationic salts according to the single crystal analyses.The structure of intermediate B was also identified and verified by its trivalent cation crystal 17.5H_2O indirectly.Energetic compounds 2-8 and 10-17 were fully characterized by NMR spectroscopy,infrared spectroscopy,differential scanning calorimetry,elemental analysis.These energetic salts exhibit good thermal stability with decomposition temperatures ranged from 182℃to 245℃.The sensitivity of compounds 2,6,10 and 14 is similar or superior to that of RDX while the others were much more insensitive to mechanical stimulate.Furthermore,detonation velocity of 10(8843 m/s)surpass that of RDX(D=8795 m/s).Considering the high gas production volume(≥808 L/kg)of 2,4,10and 12,constant-volume combustion experiments were conduct to evaluate their gas production capacities specifically.These compounds possess much higher maximum gas-production pressures(P_(max):7.88-10.08 MPa)than the commonly used reagent guanidine nitrate(GN:P_(max)=4.20 MPa),which indicate their strong gas production capacity.

Synthesis and Antifungal Activity of 1-(1H-1,2,4-Triazole)-2-(2,4-diflurophenyl)-3-(N-methyl-N-substituted benzylamino)-2-propanols

Eleven 1-(1H-1,2,4-triazole)-2-(2,4-diflurophenyl)-3-(N-methyl-N-substituted benzylamino)-2-propanols were designed and synthesized, on the basis of the crystal structure of P450 cytochrome 14α-sterol demethylase(CYP51) and the docking results of inhibitors to the active site of the enzyme. All title compounds were first by reported. Results of preliminary biological tests showed that most of title compounds exhibited activity against the seven common pathogenic fungi. Compound 11 showed best antifungal activity with broad antifungal spectrum and proved to be more active against Cryptococcus neoformans, Candida albicans, Microsporum lanosum and Trichophyton rubrum than ketoconazole. Compounds 3, 10 and 4 also had high activities.

Synthesis, Characterization and Crystal Structures of Zwitterionic Triazolato Complexes by Reaction of a Ruthenium Azido Complex with Excess Ethyl Propiolate

The synthesis and structures of two novel zwitterionic ruthenium triazolato complexes are reported. The treatment of the ruthenium azido complex [Ru]-N3 (1, [Ru] = (η5-C5H5)(dppe)Ru, dppe = Ph2PCH2CH2PPh2) with an excess of ethyl propiolate in CHCl3 or CH2Cl2 under ambient conditions for 15 days results in the formation of a mixture of the Z- and E-forms of N(1)-bound ruthenium 3-ethylacryl-4-carboxylate-3H-1,2,3-triazolato complexes [Ru]N3(CH=CHCO2Et)C2H(CO2) (Z-3) and (E-3) in a ratio of ca. 5:2. The structures of E-3 and Z-3 were confirmed by single-crystal X-ray diffraction analysis and fully characterized by 1H, 31P, 13C NMR and IR spectroscopy, mass spectrometry, and elemental analysis. The negatively charged carboxylate moieties of the zwitterionic ruthenium triazolato complexes Z-3 and Z-3 are highly nucleophilic and reactive toward a variety of electrophiles, making Z-3 and Z-3 potential starting materials for the development of biologically active 1,2,3-triazole derivatives.

Synthesis and Antitumor Activity of Podophyllotoxin Analogues

Seven podophyllotoxin analogues were synthesized by condensation of 4′ demethyl epipodophyllotoxin 10 with 5 alkyl 4 amino 3 mercapto 1,2,4 triazoles 9(a g) in the presence of TFA(CF 3COOH). Their antitumor activities were screened in vitro against HL 60 and K 562 cells.

Synthesis of new tetrazene(N-N=N-N)-linked bi(1,2,4-triazole)

The reaction of 4-amino-l,2,4-triazole with sodium dichloroisocyanurate （SDCI） afforded new tetrazene（N-N=N-N）-linked bi（1,2,4-triazole） 2a in excellent yield. Increasing the molar ratio of SDCI to 4-amino- 1,2,4-triazole, the chlorinated product 1,5,5＇- trichloro-4,4＇-azo-1,2,4-triazole （2b） was formed. These new compounds have been characterized by MS, ^1H NMR, ^13C NMR, and elemental analysis.

Synthesis and Surface Activity of Novel Triazole-based Cationic Gemini Surfactants

The synthesis and surfactant activities of two new cationic gemini surfactants containing triazole compound as spacer were described. Their critical micelle concentrations (CMC), which are 1.8×10-4 mol/L and 3.9×10-4 mol/L respectively, are much lower than that of conventional surfactant cetyltrimethyl ammonium chloride (CTAC). In addition, compared with some gemini surfactants containing phenylene, xylylene and stilbenyl as spacer, this new kind of surfactants has good solubility in water at room temperature because of containing more hydrophilic groups or atoms in molecules.

Synthesis and Antibacterial Activity of 8-Substituted Phenyl-1-pyridin-3-yl-5H-bis[1,2,4]triazolo[3,4-b;4′,3′-d][1,3,4] thiadiazines

To find new structural leading compounds for the research of the multidrug resistant of antibacterial agents, five novel 8-substituted phenyl-1-pyridin-3-yl-5H-bis[1, 2, 4] triazolo[3, 4-b; 4′, 3′-d] thiadiazines were prepared from the corresponding intermediates of 3-(5-substituted phenyl[1,3,4]oxadiazol-2-ylmethylsulfanyl)-5-pyridin-3-yl-[1,2,4]triazol-4-ylamines via intramole- cular cyclization and the antibacterial activity in vitro against Gram-postive (G+) and Gram negative (G-) bacteria was primarily evaluated.

Azo-bridged triazoles: Green energetic materials

In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts, have been presented focusing on the most recent investigations. These classes of compounds, known as high nitrogen compounds, are generally high energy density materials. Therefore, if available some of their ballistic properties were included.

Synthesis of 4-Amino-5-furyl-2-yl-4H-1, 2, 4-triazole-3-thiol Derivatives as a Novel Class of Endothelin(ET) Receptor Antagonists

A series of novel 3-alkylthio-4-arylideneamino-5-(2-furyl)-1, 2, 4-triazole derivatives were synthesized. Their chemical structures were confirmed with elemental analysis and spectral data. Endothelin(ET) receptor competitive binding assay showed that some compounds exhibited high selective as potent ET-1 receptor antagonist.

Design and synthesis of novel triazole antifungal derivatives based on the active site of fungal lanosterol 14a-demethylase(CYP51)

A series of 1-（1H-1,2,4-triazole-1-yl）-2-（2,4-difluoropheny1）-3-（N-isoproy1-N-substituted-amino）-2-propanols have been designed and synthesized on the basis of the active site of lanosterol 14a-demethylase （CYP51）. Their structures were confirmed by MS and ^1H NMR. In vitro antifungal activities of these synthesized compounds were evaluated against eight human pathogenic fungi. The results showed that all title compounds exhibited activity against fungi tested to some extent. Compounds 3c, 3d, 7a, 7b and 7e exhibited more potent antifungal activities against nearly all fungi tested except AspergiUus fumigatus than fluconazole. ？2009 Qiu Ye Wu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All fights reserved.

Structures and Properties of 1,2,3-Triazoles and 1,2,4-Triazoles

In this paper, the fully optimized molecular geometries and electronic structures of six 1,2,3- and 1,2,4-triazoles were calculated using density functional theory B3LYP/6-311G^＊＊ method. The salvation energies were obtained by SCRF in THF. The results show that the total energies of F are the lowest both in gas and liquid phases, and the order of thermodynamic stabilities of the title compounds is F〉D〉C〉B〉E〉A. Their frontier orbital energy gaps and electron delocalization also support that F is the most stable. All the computed conclusions are in good agreement with the experiments. Vibrational frequencies of the title compounds were computed. The thermodynamic properties and their temperature curves of six compounds were obtained by using the statistical thermodynamic method with the temperature ranging from 200 to 1000 K.

Synthesis and Crystal Structure of 4-Salicylimine-3, 5-bis(2-hydroxyphenyl)-1, 2, 4-triazole JI Bao-Minga

The title compound, 4-salicylimine-3, 5-bis(2-hydroxyphenyl)-1, 2, 4-triazole, was obtained by the condensation reaction of 4-amino-3, 5-bis(2-hydroxyphenyl)-1, 2, 4-triazole with salicylaldehyde in methanol. The crystal structure (C21H16N4O3, Mr = 372.38) belongs to monoclinic system, space group P21/n with a = 10.507(2), b = 16.878(3), c = 11.199(2) ? = 110.86(3), V = 1855.9(6) ?, Z = 4, Dc = 1.333 g/cm3, F(000) = 776, (MoK? = 0.092 mm-1, R = 0.0552 and wR = 0.1095 for 1920 reflections ( I > 2.0(I) ). The analytical results of crystal structure show that there are two different non-covalent interactions in the compound. One is hydrogen bond, and the other p-p stacking interaction. These two types of non-covalent interactions play an important role in the packing of crystal.

Synthesis and Crystal Structure of 1,4-Bis(1H-1,2,4-triazol-1-methyl)benzene

The title compound 1,4-bis(1H-1,2,4-triazol-1-methyl)benzene has been synthesized and its structure was determined by single-crystal X-ray diffraction. Crystal data: C12H12N6, mono- clinic, space group P21/n, a = 4.567(2), b = 13.695(5), c = 9.376(9) ? b = 94.221(7)o, V = 584.8(4) 3, Mr = 240.28, Z = 2, Dc = 1.364 g/cm3, F(000) = 252, m(MoKa) = 0.090 mm-1, the final R = 0.0493 and wR = 0.1051 for 1254 observed reflections (I > 2s(I)). The molecule has a symmetry center which locates at the center of the phenyl ring. The dihedral angle between the planes of triazole and phenyl rings is 77.81(9)o.

Construction and Photoluminescence Properties of Zn(Ⅱ)/Cd(Ⅱ) Complexes with 4-Amino-3,5-propyl-1,2,4-triazole Ligand

Reaction of ZnCI2 and 4-amino-3,5-propyl-1,2,4-triazole （dpatrz） or CdC12, NaN3 and dpatrz, in aqueous solution at room temperature yields two neutral clusters： a dinuclear complex [Zn2（dpatrz）2Ch] （I） and a linear trinuclear complex, [Cd3（dpatrz）4（N3）2Cl4] （II）. Both complexes have been characterized by X-ray single-crystal diffraction, powder XRD, IR, elemental analysis, TG and fluorescence analysis. Complex I crystallizes in orthorhombic, space group Pbca with a = 11.865（2）, b = 14.464（3）, c = 15.985（3） A, V= 2743.4（9） A3, Z = 4, C16H32NsCI4Zn2, Mr = 609.4, Dc = 1.475 g.cm3, p = 2.16 mm-1, F（000） = 1248, GOOF = 1.091, the final R = 0.0295 and wR = 0.0665 for 1999 observed reflections （I 〉 2a（/））. Complex Ⅱcrystallizes in monoclinic, space group P2/c with a = 11.408（2）, b = 15.211（3）, c = 18.152（6） A, fl = 123.75（2）°, V = 2619.1（1） A3, Z = 2, C32H64N22ClaCd3, Mr = 1236.05, Dc = 1.567 g.cm3, p = 1.46 mm-1, F（000） = 1244, GOOF = 1.042, the final R = 0.0444 and wR = 0.0913 for 3466 observed reflections （I 〉 2a（/））. The analysis of X-ray revealed that both structures lie about the inversion centers： complex I adopts two pl,2-triazole bridges linking two Zn（II） ions and II forms a linear trinuclear structure with four μ1,2-triazoles and two/μIA-N3 bridging modes. There are different coordinated geometries for three Cd（II） ions in Ⅱ： one is coordinated with an octahedral environment, and the other two are distorted tetragonal pyramids （r = 0.34）. The hydrogen bonds of C-H...C1 and N-H...C1 lead to the discretes into a 3D supramolecular network in both compounds. The thermal stabilities and photoluminescence behaviors of them were also studied.

Synthesis and Crystal Structure of a Zeolite-like Metal-organic Framework Based on the Triazole Ligand

A novel zeolite-like metal-organic framework, [Cd12（trz）12＇F10＇（SiF6）3]·（H3O）4 （Htrz = 1,2,4-triazole）, has been synthesized under solvothermal conditions using 1H-l,2,4-triazole-3- carboxylic acid and CdF2 as the starting materials. The complex has been characterized by elemental analysis, IR, SEM-EDS, gas adsorption, powder and single-crystal X-ray diffraction analyses. The title complex crystallizes in the cubic 1-43m space group, with a = 14.6436（8）, V= 3140.1（3）A3, Z = 2, Mr = 2857.96, D,.= 3.023 g/cm3 and F（000） = 2668. The final R = 0.0653 and wR = 0.1880 for 586 observed reflections with 1 〉 2σ（I）. In the title complex, three adjacent Cd（ll） centers are connected by three p3-bridging triazole ligands to form triagonal secondary building units （SBUs）, which are further interconnected to form a three-dimensional skeleton with tetrahedral cages.

Br?nsted acid catalyzed addition of N^1-p-methyl toluenesulfonyl triazole to olefins for the preparation of N^2-alkyl 1,2,3-triazoles with high N^2-selectivity

An efficient new method has been developed to synthesize N2‐alkyl 1,2,3‐triazole products by tol‐uenesulfonic acid （TsOH） catalyzed addition of N1‐Ts substituted 1,2,3‐triazoles to olefins. The reac‐tions of monosubstituted and unsubstituted triazole substrates with various olefins, including vinyl esters, are explored.

Synthesis, Crystal Structure and Antimicrobial Activity of Ethyl 2-(1-cyclohexyl-4-phenyl-1H-1,2,3-triazol-5-yl)-2-oxoacetate

A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（I） phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167（9）, b = 8.0966（6）, c = 16.7079（9） A, β = 98.716（2）°, Z = 4 and V = 1713.8（2）. In the crystal, the molecules are related by inversion and paired into dimers via C–H…O and C–O…C interactions involving（oxo） acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.

Metal-organic Coordination Architectures of Triazole-ligands: Syntheses, Structures and Luminescent Properties

Five new transitional metal complexes with 4,4′-bis（1,2,4-triazol-1-ylmethyl）- biphenyl （L1）, 1,4-bis（1,2,4-triazol-1-ylmethyl）naphthalene （L2） and 1-（1H-1,2,4-triazol-l-yl）- 3-phenyl-2-one （L3） were synthesized and characterized by elemental analysis, IR and X-ray diffraction. Complexes 1-3 have one-dimensional （1-D） chain structures, and L1 adopts a gauche-gauche conformation with the shortest N...N distance between the two N donors in complexes 1-3; however, L2 adopts a trans-gauche conformation in complex 4. Complex 5 is a mononuclear structure, and L3 adopts a monodentate coordination mode. The fluorescence properties of ligands L1 and complexe 1 have been investigated.