Abstract
A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, 1H NMR, FT-IR, and 13C NMR spectroscopy, but the compound’s single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated.
Acknowledgments
We gratefully acknowledge financial support of this work by the Guizhou Provincial Natural Science Foundation ([2020]1Y393).
Disclosure statement
The authors declare that they have no conflict of interest.