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.

中文翻译：

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4-(2-Chlorobenzyl)-1-(furan-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one 的合成、晶体结构和 DFT 研究

4-(2-Chlorobenzyl)-1-(furan-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4 H )-one 是一种广谱的三唑并喹唑啉酮类化合物生物活性。本研究采用四步法合成标题化合物，其结构经傅里叶变换红外光谱（FT-IR）、质子核磁共振（¹ H NMR）、13-碳核磁共振( ¹³C NMR）光谱和质谱（MS）。此外，通过X射线衍射对其单晶进行了表征。密度泛函理论用于计算分子的最佳结构。结果表明，分析的结构与单晶衍射确定的晶体结构一致。此外，离散傅里叶变换用于研究标题化合物的分子静电势和前沿分子轨道，揭示了该化合物的一些物理化学性质。