Synthesis, Crystal Structure, DFT Study and Antifungal Activity of 4-(5-((4-Bromobenzyl) thio)-4-Phenyl-4H-1,2,4-Triazol-3-yl)pyridine

Crystals

Jin-Xia Mu²  Zhi-Wen Zhai¹  Ming-Yan Yang¹  Zhao-Hui Sun¹  Hong-Ke Wu¹  Xing-Hai Liu¹ 

[1] College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China;;Department of Environmental Engineering, China Jiliang University, Hangzhou 310018, China

关键词: 1;    2;    4-triazole;    pyridine;    synthesis;    crystal structure;    theoretical calculation;    antifungal activities;   

DOI  :  10.3390/cryst6010004

来源: mdpi

【 摘 要 】

The title compound 4-(5-((4-bromobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine (C₂₀H₁₅BrN₄S) was synthesized, and its structure was confirmed by ¹H NMR, MS and elemental analyses and single-crystal X-ray structure determination. It crystallizes in the triclinic space group P-1 with a = 7.717(3), b = 9.210(3), c = 13.370(5) Å, α = 80.347(13), β = 77.471(13), γ = 89.899(16)°, V = 913.9(6) ų, Z = 2 and R = 0.0260 for 3145 observed reflections with I > 2σ(I). A Density functional theory (DFT) (B3LYP/6-31G) calculation of the title molecule was carried out. The full geometry optimization was carried out using a 6-31G basis set, and the frontier orbital energy. Atomic net charges are discussed. Calculated bond lengths and bond angles were found to differ from experimental values, and the compound exhibits moderate antifungal activity.

【 授权许可】

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