4‐(2‐Chlorobenzyl)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(4H)‐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 (1H NMR), 13‐carbon nuclear magnetic resonance (13C 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.
In this paper, a novel SHP244 derivative 4-(2-chlorobenzyl)-1-(5-fluoro-2-hydroxy-3-[thiomorph-olinomethyl] phenyl)-[1,2,4]triazolo [4,3-a] quinazolin-5(4H)-one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by 1 H NMR, 13 C NMR spectroscopy, ESI-MS, m/z: 534.12[M-H] (MS), FT-IR, and X-ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X-ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein.
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