Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 2 (February 2013)


organic compounds



fy2077 scheme

Acta Cryst. (2013). E69, o155-o156    [ doi:10.1107/S1600536812051276 ]

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

Z. Karczmarzyk, M. Pitucha, W. Wysocki, A. Pachuta-Stec and A. Stanczuk

Abstract: The title compound, C11H13N3S, 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 intramolecular C-H...S contact. In the crystal, pairs of N-H...S hydrogen bonds link molecules into inversion dimers. [pi]-[pi] interactions 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.


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