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4-(3-Chloro-phen-yl)-3-[(2,6-difluoro-benz-yl)sulfan-yl]-5-(3,4,5-trimeth-oxy-phen-yl)-4H-1,2,4-triazole.

ABSTRACT: In the title compound, C(24)H(20)ClF(2)N(3)O(3)S, the essentially planar triazole ring (r.m.s. deviation = 0.001?Å) forms dihedral angles of 22.35?(10), 68.17?(10) and 42.01?(10)° with the mean planes of the trimeth-oxy-phenyl, chloro-phenyl and difluoro-phenyl rings, respectively. A weak intra-molecular C-H?? inter-action occurs. In the crystal, mol-ecules are linked into sheets lying parallel to the bc plane by C-H?O and C-H?N hydrogen bonds. The crystal packing also features weak C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3239058 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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4-(3-Chloro-phen-yl)-3-[(2,6-difluoro-benz-yl)sulfan-yl]-5-(3,4,5-trimeth-oxy-phen-yl)-4H-1,2,4-triazole.

Fun Hoong-Kun HK Asik Safra Izuani Jama SI Chandrakantha B B Isloor Arun M AM Shetty Prakash P

Acta crystallographica. Section E, Structure reports online 20111125 Pt 12

In the title compound, C(24)H(20)ClF(2)N(3)O(3)S, the essentially planar triazole ring (r.m.s. deviation = 0.001 Å) forms dihedral angles of 22.35 (10), 68.17 (10) and 42.01 (10)° with the mean planes of the trimeth-oxy-phenyl, chloro-phenyl and difluoro-phenyl rings, respectively. A weak intra-molecular C-H⋯π inter-action occurs. In the crystal, mol-ecules are linked into sheets lying parallel to the bc plane by C-H⋯O and C-H⋯N hydrogen bonds. The crystal packing also features weak C-H⋯π inter- ...[more]

PMID: 22199906

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4-(4-Bromo-phen-yl)-1-(2,6-difluoro-benz-yl)-3-(3,4,5-trimeth-oxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(24)H(20)BrF(2)N(3)O(3)S, the triazole ring (r.m.s. deviation = 0.0107?Å) makes dihedral angles of 28.18?(14), 63.76?(14) and 77.01?(18)°, respectively, with the trimeth-oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth-oxy groups are roughly coplanar with their ring [displacements = -0.289?(4) and 0.083?(7)?Å], whereas the C atom of the para group is displaced [1.117?(3)?Å]. In the crystal, inversion dimers linked by two pairs of C-H?O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R(2) (2)(8).

| S-EPMC3254440 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | biostudies-literature

3-(3-Methoxy-benz-yl)-4-(2-methoxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(17)H(17)N(3)O(2)S, the five-membered ring forms dihedral angles of 53.02 (3) and 78.57 (3)° with the 3-meth-oxy-substituted and 2-meth-oxy-substituted benzene rings, respectively. In the crystal structure, mol-ecules are linked into centrosymmetric dimers via inter-molecular N-H⋯S hydrogen bonds.

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3-[(4-Phen-oxy-phen-yl)sulfan-yl]-5-phenyl-1H-1,2,4-triazole.

Project description:The title compound, C20H15N3OS, is V-shaped. In the 4-phen-oxy-phenyl group, the two rings are inclined to one another by 74.52?(13)°. These rings are inclined to the triazole ring by 72.20?(15) and 72.30?(15)°, respectively. The phenyl ring is inclined to the triazole ring by 10.85?(12)°. In the crystal, mol-ecules are linked via N-H?N hydrogen bonds, forming chains propagating along [010]. These chains are linked via pairs of C-H?S hydrogen bonds, forming sheets lying parallel to the ac plane.

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5-(Adamantan-1-yl)-3-(benzyl-sulfan-yl)-4-methyl-4H-1,2,4-triazole.

Project description:In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent mol-ecules with slightly different conformations. In one mol-ecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered mol-ecule, whereas the corresponding angle is 51.53 (16)° in the other mol-ecule. In the crystal, mol-ecules are linked into a chain along the a axis by a weak C-H⋯N inter-action. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3414345 | biostudies-literature

N-[(E)-2-Chloro-benzyl-idene]-3-(4-methyl-benzyl-sulfan-yl)-5-(3,4,5-trimethoxy-phen-yl)-4H-1,2,4-triazol-4-amine.

Project description:In the title compound, C(26)H(25)ClN(4)O(3)S, the acyclic imine group exhibits an E configuration. The triazole ring is oriented at dihedral angles of 53.84?(2), 70.77?(1) and 32.59?(3)° with respect to the benzene rings of the 2-chloro-benzyl-idene, 4-methyl-benzyl-sulfanyl and 3,4,5-trimethoxy-phenyl groups, respectively. The crystal packing is stabilized by weak inter-molecular C-H?N, C-H?S and C-H?? inter-actions.

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

Project description:The title compound, C(20)H(13)ClN(4)O(2), was synthesized by the condensation of 4-nitro-benzohydrazide and N-(4-chlorophen-yl)-benzimidoyl chloride in N,N-dimethyl-acetamide. The asymmetric unit contains two independent mol-ecules. In one molecule, the triazole ring is oriented at dihedral angles of 23.1?(5), 85.4?(1) and 10.5?(1)° with respect to the phenyl, chlorophenyl and nitrophenyl rings, respectively. In the other molecule, the corresponding dihedral angles are 29.8?(9), 73.4?(7) and 16.4?(3)°.

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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 π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

Crystal structure of (E)-3-(4-hy-droxy-benz-yl)-4-{[4-(methyl-sulfan-yl)benzyl-idene]amino}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C17H16N4OS2, the triazole and methyl-thio-benzyl-idene rings are nearly coplanar, making a dihedral angle of 6.52 (12)°. An intra-molecular C-H⋯S hydrogen bond forms an S(6) ring motif. The hy-droxy-benzyl ring is almost normal to the triazole and methyl-thio-benzyl-idene rings, making dihedral angles of 78.56 (12) and 84.79 (11)°, respectively. In the crystal, mol-ecules are linked through O-H⋯N and N-H⋯O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked via C-H⋯N hydrogen bonds, forming a three-dimensional structure. In addition, a short π-π inter-action is observed [inter-centroid distance = 3.764 (3) Å], involving inversion-related methyl-thio-benzyl-idene rings.

| S-EPMC4719935 | 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

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