Synthesis, crystal structure, vibrational properties and DFT studies of 4-(furan-2-ylmethyl)-1-(thiomorpholinomethyl)-[1,2,4]triazolo[4,3-a]quinazon-5(4H)-one

In this present research, the title compound 4-(furan-2-ylmethyl)-1-(thiomorpholinomethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one(1) was synthesized, and its single crystal was produced in acetone. The use of H-1 NMR, C-13 NMR, FT-IR spectroscopy and MS determined its structure. Using X-ray diffraction, the single crystal of the title compound was measured. At the same time, the optimized molecular crystal structure of this small molecule was determined according to DFT calculations adopting B3LYP/6-311 G (2d, p) basis set. The conformational isomer 1-3 is the most stable conformation and is consistent with the conformation derived from X-ray diffraction. Hirshfeld surface analysis and 2D fingerprint were given to support the quantitative analysis of intermolecular interactions and contacts caused by supramolecular accumulation in crystals. (C) 2021 Elsevier B.V. All rights reserved.