4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate
نویسندگان
چکیده
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 π-π stacking inter-actions involving the furyl and triazole rings of centrosymmetrically related mol-ecules, with a centroid-centroid separation of 3.470 (2) Å.
منابع مشابه
The crystal structures of three 3-methyl-1H-1,2,4-triazole-5-thiones, including a second polymorph of 4-[(E)-(5-bromo-2-hydroxybenzylidene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione and a redetermination of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione
The structures of three 3-methyl-1H-1,2,4-triazole-5-thione derivatives are reported. The structure of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C3H6N4S, (I), has been redetermined with an improved model for the H atoms: the non-H atoms of (I) all lie on mirror planes in space group Pbcm, and the H atoms of the methyl group are disordered over two sets of reflection-related atomic sites ...
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