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3-Methyl-6-trichloro-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

ABSTRACT: In the crystal structure of the title compound, C(5)H(3)Cl(3)N(4)S, two mol-ecules related by a centre of symmetry demonstrate extremely short inter-molecular S?N contacts of 2.783?(2)?Å. The crystal packing also exhibits ?-? inter-actions indicated by a short distance of 3.340?(1)?Å between the centroids of the triazole rings of neighbouring mol-ecules.

SUBMITTER: Jia WM

PROVIDER: S-EPMC3089198 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

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3-Methyl-6-trichloro-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Jia Wei-Min WM Wang Zhi-Jian ZJ Jia Xiao-Yu XY Zhang Jing-Jing JJ Wang Wei W

Acta crystallographica. Section E, Structure reports online 20110413 Pt 5

In the crystal structure of the title compound, C(5)H(3)Cl(3)N(4)S, two mol-ecules related by a centre of symmetry demonstrate extremely short inter-molecular S⋯N contacts of 2.783 (2) Å. The crystal packing also exhibits π-π inter-actions indicated by a short distance of 3.340 (1) Å between the centroids of the triazole rings of neighbouring mol-ecules. ...[more]

PMID: 21754413

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Project description:In the title compound, C(19)H(19)FN(4)S, the planes of the 2-fluoro-phenyl and 1,2,4-triazolo[3,4-b][1,3,4]thia-diazole ring systems are oriented at a dihedral angle of 48.98?(6)°. In the crystal, weak C-H?S and C-H?? inter-actions may help to establish the packing and ?-? inter-actions between the centroids of the benzene rings at a distance of 3.8792?(13)?Å occur.

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Project description:In the title compound, C(19)H(19)ClN(4)S, the 2-chloro-phenyl and [1,2,4]triazolo[3,4-b] [1,3,4]thia-diazole fragments (r.m.s. deviations of 0.015 and 0.017 Å, respectively) are oriented at a dihedral angle of 55.76 (6)°. The adamantane group exhibits extensive rotational disorder about the single C-C bond to the thia-diazole ring, which was modelled as occupying four orientations each with 0.25 occupancy. In the crystal, the chloro-phenyl rings exhibit π-π stacking inter-actions with centroid-centroid distances of 3.9526 (18) Å.

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Project description:The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°.

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