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

ABSTRACT: In the title compound, C10H9ClN4S, the dihedral angle between the mean planes of the phenyl and 1H-1,2,4-triazole-5(4H)-thione rings is 25.3 (9)°. The latter ring is essentially planar, with maximum deviations of 0.010 and -0.010 Å for the ring N atom in the 4-position and ring C atom bearing the methyl group, respectively. An intra-molecular C-H⋯S contact occurs. In the crystal, pairs of weak N-H⋯S inter-actions link the mol-ecules into inversion dimers in the ac plane, forming R 2 (2)(8) graph-set motifs. In addition, weak π-π inter-actions [centroid-centroid distances = 3.3463 (14) and 3.6127 (13)Å] are observed.

SUBMITTER: Sarojini BK

PROVIDER: S-EPMC3914094 | biostudies-literature |

REPOSITORIES: biostudies-literature

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

Project description:In the asymmetric unit of the title compound, C(10)H(9)FN(4)S, there are two independent mol-ecules in which the dihedral angles between the 1,2,4-triazole and benzene rings are 36.85?(10) and 7.81?(10)°. In the crystal, N-H?S inter-actions link pairs of independent mol-ecules into dimers. There are also ?-? inter-actions between the triazole and benzene rings of inversion-related pairs of the more planar mol-ecule [centroid-centroid distance = 3.6430?(13)?Å].

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

Project description:Crystals of the title compound, C(12)H(14)N(4)S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4-triazole-5(4H)-thione and 2-methyl-benzaldehyde. In the mol-ecular structure, there is a short N=C double bond [1.255?(2)?Å], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75?(11)°. A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent mol-ecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482?Å, indicating the existence of ?-? stacking in the crystal structure.

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Project description:In the title mol-ecule, C11H12N4S2, the dihedral angle between the triazole and benzene rings is 21.31?(5)°. A weak intra-molecular C-H?S hydrogen bond generates an S(6) ring motif. In the crystal, pairs of N-H?S hydrogen bonds form inversion dimers. In addition, ?-? inter-actions are observed between the benzene rings, with a centroid-centroid separation of 3.7599?(11)?Å.

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4-(5-Bromo-2-hydroxy-benzyl-idene-amino)-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(10)H(9)BrN(4)OS, the triazole ring forms a dihedral angle of 72.05?(14)° with the benzene ring. The conformation of the mol-ecule is stabilized by intra-molecular O-H?·N hydrogen bonding. The crystal packing is determined by inter-molecular N-H?S inter-actions, a short Br?S contact of 3.4464?(13)?Å and ?-? stacking of the triazole rings and of the benzene rings (centroid-centroid distances of 3.4109 and 3.569?Å, respectively).

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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.

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

Project description:In the title mol-ecule, C17H15ClN4S, the benzene rings form dihedral angles of 16.6?(1) and 77.2?(1)° with the triazole ring. The dihedral angle between the benzene rings is 86.6?(1)°. In the crystal, pairs of N-H?S hydrogen bonds form inversion dimers with graph-set notation R 2 (2)(8). Weak C-H?S hydrogen bonds link these dimers into layers parallel to (100). Weak intra-molecular C-H?S and C-H?N contacts are observed.

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3-Ethyl-4-[(E)-(4-fluoro-benzyl-idene)amino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(11)H(11)FN(4)S, the dihedral angle between the 1,2,4-triazole ring and the benzene ring is 25.04?(12)° and an intra-moleuclar C-H?S inter-action leads to an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R(2) (2)(8) loops.

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3-Methyl-4-[(E)-3-thien-ylmethyl-idene-amino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The asymmetric unit of the title compound, C(8)H(8)N(4)S(2), contains two crystallographically independent mol-ecules. The thio-phene ring of one mol-ecule is disordered over two positions with refined site occupancies of 0.6375?(19) and 0.3625?(19). One mol-ecule is almost planar and the other one is twisted, the dihedral angles between the thio-phene and triazole rings being 7.28?(7) and 48.9?(2)° [48.5?(4)° for the minor component], respectively. An intra-molecular C-H?S hydrogen bond stabilizes the mol-ecular conformation of the planar molecule. In the crystal, the two mol-ecules are inter-connected by N-H?S hydrogen bonds into dimers, which are further consolidated into chains along the b axis by C-H?N hydrogen bonds. Weak C-H?? and ?-? inter-actions [centroid-centroid distance = 3.5149?(7)?Å] are also observed.

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4-[(2-Bromo-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(10)BrN(5)S, the dihedral angle between the triazole ring and the pyridine and bromo-benzene rings are 26.42?(13) and 6.28?(13)°, respectively. The molecule exists as a thione in the solid state. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating [010] C(8) chains.

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Project description:In the title compound, C(14)H(10)N(6)O(2)S, the dihedral angle between the pyridine and triazole rings is 3.21 (10)°. The mol-ecule is significantly twisted about the N(t)-N(b) (t = triazole and b = benzyl-idene) bond [C-N(t)-N(b)=C = 151.64 (17)°]. In the crystal, mol-ecules are linked by weak N-H⋯N hydrogen bonds, generating C(8) chains propagating in [10[Formula: see text]].

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