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


Unluer D., Unver Y. , Dugdu E., Alpaslan Y. B. , Koysal Y., Soylu M. S. , ...More

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, vol.55, no.2, pp.254-261, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 55 Issue: 2
  • Publication Date: 2019
  • Doi Number: 10.1134/s1070428019020192
  • Title of Journal : RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
  • Page Numbers: pp.254-261

Abstract

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.