摘要
The title compound, 4-amino-3-（p-chlorophenyl）-5-（p-methoxybenzyl）-4H-1,2,4- triazole I , C16H15ClN4O）, has been determined using X-ray diffraction techniques and the molecular structure has also been optimized at the B3LYP/6-31 G（d, p） level using density functional theory （DFT）. The triazole ring exhibits dihedral angles of 41.61（15）o and 80.73（11）o with the phenyl rings. The molecules are linked principally by N–H…N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming C（5） chains which are further linked to give a two-dimensional network of molecules. The N–H…N hydrogen bonding is supported by C–H…N hydrogen bond and C–H…π interaction. Intermolecular N–H…N and C–H…N hydrogen bonds produce R22（9）, R44（10） and R44（20） rings.
The title compound, 4-amino-3-（p-chlorophenyl）-5-（p-methoxybenzyl）-4H-1,2,4- triazole I , C16H15ClN4O）, has been determined using X-ray diffraction techniques and the molecular structure has also been optimized at the B3LYP/6-31 G（d, p） level using density functional theory （DFT）. The triazole ring exhibits dihedral angles of 41.61（15）o and 80.73（11）o with the phenyl rings. The molecules are linked principally by N–H…N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming C（5） chains which are further linked to give a two-dimensional network of molecules. The N–H…N hydrogen bonding is supported by C–H…N hydrogen bond and C–H…π interaction. Intermolecular N–H…N and C–H…N hydrogen bonds produce R22（9）, R44（10） and R44（20） rings.
基金
the Faculty of Arts and Sciences, Ondokuz Mayls University, Turkey, for the use of the Stoe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund)
