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4-(2-Methoxy-phenyl)-3-(3,4,5-tri-methoxy-phen-ethyl)-2H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: The title compound, C(20)H(23)N(3)O(4)S, is an important biologically active heterocyclic compound. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 78.60 (3) (trimethoxyphenyl ring) and 71.57 (3)° (methoxyphenyl ring). In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into infinite chains along the c axis.

SUBMITTER: Qadeer G

PROVIDER: S-EPMC2924210 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.

| S-EPMC3569223 | biostudies-literature

4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(8)N(4)S, the planar triazole ring forms a dihedral angle of 13.7?(2)° with the phenyl ring. The crystal structure is stabilized by inter-molecular N-H?S hydrogen-bond inter-actions, linking the mol-ecules into chains along the a axis.

| S-EPMC2961480 | biostudies-literature

3-Ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(4)H(7)N(3)S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol-ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol-ecules are linked by N-H?N and N-H?S hydrogen bonds into chains running along the a axis. ?-? stacking inter-actions between the triazole rings [centroid-centroid distance = 3.740?(1)?Å and inter-planar distance = 3.376?Å] may further stabilize the structure.

| S-EPMC3379377 | biostudies-other

[1H-1,2,4-Triazole-5(4H)-thione-κS]bis-(tri-phenyl-phosphane-κP)(nitrato-κO)silver(I) methanol monosolvate.

Project description:In the title complex, [Ag(NO3)(C2H3N3S)(C18H15P)2]·CH3OH, the Ag(I) ion exhibits a distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphine ligands, one S atom from a 1H-1,2,4-triazole-5(4H)-thione ligand and one O atom from a nitrate ion. In the crystal, complex and solvent mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds forming a chain along the b-axis direction. The chains are linked by weak C-H⋯O hydrogen bonds forming a two-dimensional supra-molecular architecture parallel to (001). In addition, an intra-molecular N-H⋯O hydrogen bond is observed.

| S-EPMC3998265 | biostudies-literature

3-(Adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(21)N(3)S, the 1,2,4-triazole ring is nearly planar, with a maximum deviation of 0.003 (4) Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯S hydrogen bonds.

| S-EPMC3344481 | 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

5-Ethyl-5-methyl-4-phenyl-5H-1,2,4-triazol-3(4H)-thione.

Project description:The five-membered ring of the title compound Δ(1)-1,2,4-triazoline-5-thione, C(11)H(13)N(3)S, is almost planar (r.m.s. deviation = 0.009 Å); the phenyl ring is aligned at 84.6 (2)° with respect to the five-membered ring. The crystal studied was a racemic twin with an approximate 20% minor twin component. Weak inter-molecular C-H⋯N hydrogen bonding is present in the crystal structure.

| S-EPMC3007980 | biostudies-literature

4-[(E)-2-Furylmethyl-eneamino]-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C(13)H(10)N(4)OS, the triazole ring makes dihedral angles of 16.14 (9) and 58.51 (11)°, respectively, with the phenyl and furan rings. Intra-molecular C-H⋯N hydrogen bonds generate S(5) and S(6) ring motifs. In the crystal structure, centrosymmetrically related mol-ecules are linked via N-H⋯S hydrogen bonds to form dimeric pairs, which are inter-linked via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2962152 | biostudies-literature

4-Ethyl-3-(3-pyrid-yl)-1H-1,2,4-triazole-5(4H)-thione 0.095-hydrate.

Project description:The title compound, C(9)H(10)N(4)S·0.095H(2)O, consists of discrete 4-ethyl-3-(3-pyrid-yl)-1H-1,2,4-triazole-5(4H)-thione mol-ecules and a disordered mol-ecule of water of hydration with partial occupancy, lying on a twofold rotation axis. The dihedral angle between the pyridine and triazole rings is 41.73 (8)°. In the crystal structure, mol-ecules are hydrogen bonded via triazole NH groups and pyridyl N atoms, forming chains parallel to the a axis.

| S-EPMC2961273 | biostudies-literature

3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(25)H(35)N(5)S, has an approximately C-shaped conformation. The dihedral angle between the triazole and phenyl planes is 79.5?(2)°. The crystal structure consists of infinite chains parallel to the b axis, constructed by C-H?S hydrogen bonds between translation-related mol-ecules. Adjacent chains are linked via weak C-H?C inter-actions between the adamantyl and phenyl groups.

| S-EPMC3414308 | biostudies-literature

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