4-Benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate.

ABSTRACT: In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent mol-ecules of 4-benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione and a water mol-ecule of hydration. The conformation of the two organic mol-ecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63?(15) and 17.66?(13)°. The water mol-ecule of hydration links three adjacent triazole mol-ecules to form a cluster via inter-molecular O-H?S, N-H?S and N-H?O hydrogen bonds, generating a 10-membered ring of graph set R(3) (3)(10). The crystal structure is further stabilized by intra- and inter-molecular C-H?S, C-H?O and C-H?N hydrogen bonds and by ?-? stacking inter-actions involving the furyl and triazole rings of centrosymmetrically related mol-ecules, with a centroid-centroid separation of 3.470?(2)?Å.

SUBMITTER: Zareef M 

PROVIDER: S-EPMC2961370 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature