Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione.
Trung Vu QuocLinh Nguyen NgocDai Do BaThang Pham ChienHung Nguyen HuyLuc Van MeerveltPublished in: Acta crystallographica. Section E, Crystallographic communications (2018)
In the title compound, C13H11N3S2, the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio-phene plane. In the crystal, chains of mol-ecules running along the c-axis direction are formed by N-H⋯S inter-actions [graph-set motif C(4)]. The 1,2,4-triazole and phenyl rings are involved in π-π stacking inter-actions [centroid-centroid distance = 3.4553 (10) Å]. The thio-phene ring is involved in C-H⋯S and C-H⋯π inter-actions. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (35.8%), followed by S⋯H/H⋯S (26.7%) and C⋯H/H⋯C (18.2%).