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

ABSTRACT: In the title compound, C9H10N4OS, the dihedral angle between the benzene and 1H-1,2,4-triazole-5(4H)-thione rings is 67.51?(16)°. In the crystal, mol-ecules are liked via N-H?O hydrogen bonds, forming chains along the c-axis direction. The chains are linked via O-H?S hydrogen bonds, forming corrugated layers lying parallel to the bc plane. The layers are linked via N-H?N and N-H?S hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Sarojini BK

PROVIDER: S-EPMC3914088 | biostudies-other | 2014 Jan

REPOSITORIES: biostudies-other

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

Sarojini B K BK Manjula P S PS Kaur Manpreet M Anderson Brian J BJ Jasinski Jerry P JP

Acta crystallographica. Section E, Structure reports online 20131214 Pt 1

In the title compound, C9H10N4OS, the dihedral angle between the benzene and 1H-1,2,4-triazole-5(4H)-thione rings is 67.51 (16)°. In the crystal, mol-ecules are liked via N-H⋯O hydrogen bonds, forming chains along the c-axis direction. The chains are linked via O-H⋯S hydrogen bonds, forming corrugated layers lying parallel to the bc plane. The layers are linked via N-H⋯N and N-H⋯S hydrogen bonds, forming a three-dimensional network. ...[more]

PMID: 24526991

Similar Datasets

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

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

4-[(E)-(4-Hy-droxy-benzyl-idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C10H10N4OS, is nearly planar with the mean planes of the hy-droxy-benzyl and triazole rings inclined at an angle of only 3.2 (7)°. In the crystal, O-H⋯N hydrogen bonds between the hy-droxy group and the triazole ring in concert with weak N-H⋯S inter-molecular inter-actions between the triazole ring and thione group form chains along [-210] enclosing R 2 (2)(8) graph-set motifs. A weak intra-molecular C-H⋯S inter-action and inter-molecular π-π inter-actions [centroid-centroid distance = 3.5990 (15) Å] are also observed.

| S-EPMC4051099 | biostudies-literature

4-[(5-Bromo-2-hy-droxy-benzyl-idene)amino]-3-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C11H11BrN4OS, crystallized as a racemic twin with two symmetry-independent mol-ecules in the asymmetric unit. The dihedral angles between the benzene and triazole rings of the two independent mol-ecules are 56.41?(18) and 54.48?(18)°. An intra-molecular O-H?N hydrogen bond occurs in each mol-ecule. In the crystal, pairs of symmetry-independent mol-ecules are linked by pairs of almost linear N-H?S hydrogen bonds, forming cyclic dimers characterized by an R 2 (2)(8) motif. There are weak ?-? inter-actions between the benzene rings of symmetry-independent mol-ecules, with a centroid-centroid distance of 3.874?(3)?Å.

| S-EPMC4158482 | 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.

| S-EPMC2959946 | biostudies-literature

1-(2-Benzoyl-1-phenyl-eth-yl)-4-[(2-hy-droxy-1-naphth-yl)methyl-idene-amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(29)H(24)N(4)O(2)S, intra-molecular O-H?N hydrogen bonding influences the mol-ecular conform-ation; the naphthol system and triazole ring form a dihedral angle of 3.88?(7)°. In the crystal, ?-? inter-actions between the five- and six-membered rings of neighbouring mol-ecules [centroid-centroid distances = 3.541?(3) and 3.711?(3)?Å] consolidate the crystal packing.

| S-EPMC3051504 | biostudies-literature

1-(2-Benzoyl-1-phenyl-eth-yl)-4-[(2-hy-droxy-1-naphth-yl)methyl-idene-amino]-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C(34)H(26)N(4)O(2)S, the hy-droxy group is involved in an intra-molecular O-H⋯N hydrogen bond. The naphthyl ring system and the central triazole ring form a dihedral angle of 37.8 (1)°. The crystal packing exhibits weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3051956 | biostudies-literature

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

Project description:In the title compound, C(8)H(7)ClN(4)S, the benzene ring is statistically disordered over two conformations rotated about the Cl-C?C-C axis, which subtend dihedral angles of 24.7?(3) and 9.9?(2) ° with respect to the triazole ring. An intra-molecular C-H?N close contact occurs. In the crystal, N-H?N and N-H?S hydrogen bonds link the mol-ecules into (001) sheets: R(2) (2)(8) and R(2) (2)(10) graph-set motifs result. Weak C-H?N hydrogen bonds and aromatic ?-? stacking inter-actions [shortest centroid-centroid separation = 3.681?(7)?Å] complete the structure.

| S-EPMC3275198 | biostudies-literature

4-Amino-3-(p-tolyl-oxymeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title triazole compound, C(10)H(12)N(4)OS, the triazole ring is essentially planar [maximum deviation = 0.009?(1)?Å] and forms a dihedral angle of 5.78?(4)° with the benzene ring. In the crystal structure, mol-ecules are linked into dimers by centrosymmetric N-H?S inter-actions. These dimers are linked into two-mol-ecule-wide tapes by N-H?N and S?S [3.2634?(3)?Å] inter-actions. In addition, they are further inter-connected by weak N-H?S inter-actions into sheets parallel to the ab plane. The crystal structure is further stabilized by weak inter-molecular C-H?? inter-actions.

| S-EPMC2977210 | biostudies-literature

4-Amino-3-(1-naphthyl-oxymeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(13)H(12)N(4)OS, the dihedral angle between the triazole and naphthalene ring systems is 67.42 (5)°. In the crystal, adjacent mol-ecules are linked via two pairs of inter-molecular N-H⋯S inter-actions, forming R(2) (2)(8) and R(2) (2)(10) ring motifs. Weak C-H⋯S inter-actions generate infinite chains along [001] and the structure is further consolidated by C-H⋯π bonds and aromatic π⋯π stacking inter-actions [distance between the centroids of the triazole rings = 3.2479 (7) Å].

| S-EPMC2980099 | biostudies-literature

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