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4-{[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C(12)H(10)N(6)S, a weak intra-molecular C-H?S hydrogen bond stabilizes the mol-ecular conformation. The pyrazole and triazole rings form a dihedral angle of 17.82?(8)°. The mol-ecule adopts an E configuration with respect to the central C=N double bond. In the crystal, inter-molecular N-H?N and N-H?S hydrogen bonds link mol-ecules into chains propagating in [20[Formula: see text]].

SUBMITTER: Fun HK

PROVIDER: S-EPMC3212330 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

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4-{[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1H-1,2,4-triazole-5(4H)-thione.

Fun Hoong-Kun HK Hemamalini Madhukar M Malladi Shridhar S Isloor Arun M AM

Acta crystallographica. Section E, Structure reports online 20110709 Pt 8

In the title compound, C(12)H(10)N(6)S, a weak intra-molecular C-H⋯S hydrogen bond stabilizes the mol-ecular conformation. The pyrazole and triazole rings form a dihedral angle of 17.82 (8)°. The mol-ecule adopts an E configuration with respect to the central C=N double bond. In the crystal, inter-molecular N-H⋯N and N-H⋯S hydrogen bonds link mol-ecules into chains propagating in [20[Formula: see text]]. ...[more]

PMID: 22090987

Similar Datasets

Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1H-pyrazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C12H12N6S, the dihedral angles between the central pyrazole ring and the pendant triazole and benzene rings are 68.01?(4) and 59.83?(9)°, respectively. In the crystal, mol-ecules are linked by N-H?N and N-H?S hydrogen bonds, generating (10-1) sheets.

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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.

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

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3-Methyl-4-{(E)-[4-(methyl-sulfan-yl)benzyl-idene]amino}-1H-1,2,4-triazole-5(4H)-thione.

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-[(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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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 π-π 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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rac-4-Amino-1-(2-benzoyl-1-phenyl-eth-yl)-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(18)H(18)N(4)OS, has an almost planar 1,2,4-triazole ring [r.m.s. deviation = 0.0036?(2)?Å], which makes dihedral angles of 78.5?(2) and 77.6?(11)° with the two phenyl rings. An intra-molecular N-H?S inter-action occurs. In the crystal, mol-ecules are linked by an inter-molecular three-centre N-H?(O,S) cyclic hydrogen-bonding inter-action.

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