Novel 1,2,4-Triazole Derivatives: Structure, DFT Study, X-Ray Analysis, and Antimicrobial Activity

A series of novel 4-(4-methoxyphenethyl)-3,5-disubstime-4H-1,2,4-triazoles (3) are synthesized by reacting one of hydrazonates (1) with 2-(4-methoxyphenyl)ethanamine (2). The structures of compounds 3a–3f are elucidated from IR and NMR spectra. Compounds 3b and 3d are characterized also by X-ray crystallography. DFT computations of the compounds involve Gaussian 09 software package with Gauss Viewvisualization program. In determination of geometric optimization, vibrational frequencies, chemical shift values, DFT/B3LYP method with 6-311++G(d,p) basis set is used. Newly synthesized compounds are screened for antimicrobial activity. Compounds 3c–3f containing the 4-hydroxyphenyl group demonstrate moderate antimicrobial activity.