Crystal Structure of 4-Amino-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5(4H)one Monohydrate

Abstract

The molecular structure of the 4-amino-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5(4H)one monohydrate was determined by X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. C2/c with Z = 4 in the unit cell. The title compound is not planar. The dihedral angle between the thiophene and 1,2,4-triazole rings is 73.4(5)A degrees. In the crystal structure, the molecules are connected by intermolecular N-H center dot center dot center dot O, N-H center dot center dot center dot N, O-H center dot center dot center dot O, and C-H center dot center dot center dot N type hydrogen bonds. The N-H center dot center dot center dot N and C-H center dot center dot center dot N hydrogen bonds link the molecules into infinite chains along the c axis.