Synthesis, crystal structure, DFT calculations and vibrational properties of 1-(2-bromo-4-(dimethylamino)phenyl)-4-(2-chlorobenzyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

In this study, 1-(2-bromo-4-(dimethylamino)phenyl)-4-(2-chlorobenzyl)-[1,2,4] triazolo[4,3-a]quinazolin-5(4H)-one was synthesized via a five-step reaction and its single-crystal was obtained via solution crystallization, which was followed by crystallographic analysis. The molecular structure was calculated using density functional theory (DFT) and conformational analysis showed that the optimized molecular structure from DFT was comparable with that elucidated using X-ray diffraction. At the same time, the physicochemical properties of the compound could be understood by analyzing its frontier molecular orbitals and molecular electrostatic potentials.