Synthesis, crystal structure, and <scp>DFT</scp> study of 4‐(<scp>2‐Chlorobenzyl</scp>)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(<scp>4<i>H</i></scp>)‐one

Abstract

Abstract 4‐(2‐Chlorobenzyl)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(4 H )‐one is a triazoloquinazolinone compound with broad‐spectrum biological activity. In this study, the four‐step method was used to synthesize the title compound, and its structure was confirmed by Fourier‐transform infrared spectroscopy (FT‐IR), proton nuclear magnetic resonance ( 1 H NMR), 13‐carbon nuclear magnetic resonance ( 13 C NMR) spectroscopy, and mass spectroscopy (MS). Further, its single crystal was characterized by X‐ray diffraction. The density functional theory was used to calculate the optimal structure of the molecule. The results demonstrated that the analyzed structure was consistent with the crystal structure determined by single‐crystal diffraction. In addition, discrete Fourier transform was used to study the molecular electrostatic potential and Frontier molecular orbital of the title compound, revealing a few of the compound's physicochemical properties.