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1-(4-Nitro-phenoxy-meth-yl)-1H-1,2,4-triazole.

ABSTRACT: The asymmetric unit of the title compound, C(9)H(8)N(4)O(3), contains two independent mol-ecules. The dihedral angles formed by the triazole and benzene rings in the two independent mol-ecules are 83.3 (3) and 86.9 (4)°. The mol-ecular packing involves weak C-H⋯N and C-H⋯O inter-actions, and π-π stacking inter-actions [centroid-to-centroid distance 3.745 (1) Å] between the aromatic rings of pairs of mol-ecules.

SUBMITTER: Li J

PROVIDER: S-EPMC2914979 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-Nitro-1H-1,2,4-triazole.

Project description:The asymmetric unit of the title compound, C(2)H(2)N(4)O(2), contains two crystallographically independent mol-ecules in which the triazole rings are essentially planar, with maximum deviations of 0.003?(1)?Å in both molecules. The dihedral angle between the two 1H-1,2,4-triazole rings is 56.58?(5)°. In the crystal, mol-ecules are linked via inter-molecular N-H?N and C-H?O hydrogen bonds, forming a supra-molecular chain along the b axis.

| S-EPMC3050167 | biostudies-literature

3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26?(13) and 9.5?(3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H?S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by ?-? stacking [centroid-centroid distance = 3.5491?(14)?Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

A new Ag complex based on 1-[(1H-benzimidazol-1-yl)meth-yl]-1H-1,2,4-triazole.

Project description:In the title complex, bis-{?-1-[(1H-benzimidazol-1-yl)meth-yl]-1H-1,2,4-triazole}disilver(I) dinitrate, [Ag(2)(C(10)H(9)N(5))(2)](NO(3))(2), the Ag(I) ion is nearly linearly coordinated [N-Ag-N angle is 155.72?(14)°] by two 1-[(1H-benzimidazole-1-yl)meth-yl]-1H-1,2,4-triazole (bmt) ligands. In addition, two bmt ligands link two Ag(I) ions, forming a dinuclear unit with an Ag?Ag distance of 5.0179?(15)?Å. The whole complex is generated by an inversion centre. The dinuclear units and the NO(3) (-) counter-ions are connected by N-H?O hydrogen bonds and weak Ag?O inter-actions [2.831?(5), 2.887?(5) and 2.908?(5)?Å], leading to a three-dimensional structure.

| S-EPMC3238699 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-cadmium dihydrate.

Project description:In the title complex, [Cd(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Cd(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and by five O atoms from four water mol-ecules and one monodentate sulfate anion in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.651?(12):0.349?(12) ratio. In the crystal, adjacent mol-ecules are linked through O-H?O and O-H?N hydrogen bonds into a three-dimensional network.

| S-EPMC3200735 | biostudies-literature

A new copper(II) complex based on 1-[(1H-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole.

Project description:The title complex, tetra-aqua-{1-[(1H-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole-?N(4)}(sulfato-?O)copper(II) sesquihydrate, [Cu(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·1.5H(2)O, is composed of one copper atom, one 1-[(2H-benzotriazol-1-yl)meth-yl]-1-H-1,2,4-triazole (bmt) ligand, one sulfate ligand, four coordin-ated water mol-ecules and one and a half uncoordinated water mol-ecules. The Cu(II) atom is six-coordinated by one N atom from a bmt ligand and five O atoms from the monodentate sulfate ligand and four water mol-ecules in a distorted octa-hedral geometry. In the crystal, adjacent mol-ecules are linked through O-H?O and O-H?N hydrogen bonds involving the sulfate anion and the coordin-ated and uncoordinated water mol-ecules into a three-dimensional network.

| S-EPMC3089299 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-zinc(II) dihydrate.

Project description:In the title complex, [Zn(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Zn(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and five O atoms from one monodentate sulfate anion and four water mol-ecules in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.618 (19):0.382 (19) ratio. In the crystal, adjacent mol-ecules are linked through O-H⋯O and O-H⋯N hydrogen bonds involving the cation, the anion, and the coordinated and uncoordinated water mol-ecules into a three-dimensional network.

| S-EPMC3008971 | biostudies-literature

3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the crystal structure of the title triazole compound, C(14)H(9)ClN(4)O(2)S, mol-ecules are connected into centrosymmetric dimers by pairs of N-H⋯S hydrogen bonds. In addition, there are weak C-H⋯N hydrogen bonds stabilizing the crystal structure. The dihedral angles between the triazole ring and the two benzene rings are 73.0 (4) and 72.9 (4)°.

| S-EPMC3152097 | biostudies-literature

4-Amino-3-[(4-methoxy-phen-yl)amino-meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(10)H(13)N(5)OS, is approximately planar, the dihedral angle between the triazole and benzene rings being 4.53 (10)°. The amino group adopts a pyramidal configuration. In the crystal structure, mol-ecules are linked into two-dimensional networks parallel to (001) by inter-molecular N-H⋯S and N-H⋯N hydrogen bonds. In addition, an S⋯S short contact of 3.3435 (7) Å is observed.

| S-EPMC2969966 | biostudies-literature

4-Amino-3-(3-meth-oxy-benz-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0?(5)° with the benzene ring. The meth-oxy group is approximtely coplanar with the benzene ring with a C C-O-Cmeth-yl torsion angle of 4.7?(3)°. In the crystal, N-H?S hydrogen bonds connect pairs of inversion-related mol-ecules, which are in turn connected by N-H?N hydrogen bonds into chains of rings along [010]. Weak C-H?O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).

| S-EPMC3648260 | biostudies-literature

1-[4-Bromo-2-(tri-fluoro-meth-oxy)phen-yl]-3-methyl-1H-1,2,4-triazole.

Project description:In the title compound, C10H7BrF3N3O, the dihedral angle between the benzene and triazole rings is 23.17?(12)° and the C atom of the -CF3 group deviates from its attached ring plane by 1.147?(3)?Å. In the crystal, mol-ecules are linked by C-H?N inter-actions, generating C(7) chains running along [010].

| S-EPMC4051032 | biostudies-literature

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