Crystals 2016, 6(1), 4; https://doi.org/10.3390/cryst6010004
Synthesis, Crystal Structure, DFT Study and Antifungal Activity of 4-(5-((4-Bromobenzyl) thio)-4-Phenyl-4H-1,2,4-Triazol-3-yl)pyridine
1
Department of Environmental Engineering, China Jiliang University, Hangzhou 310018, China
2
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Helmut Cölfen
Received: 17 November 2015 / Revised: 22 December 2015 / Accepted: 22 December 2015 / Published: 25 December 2015
Abstract
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) Å3, 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. View Full-TextKeywords:
1,2,4-triazole; pyridine; synthesis; crystal structure; theoretical calculation; antifungal activities
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Mu, J.-X.; Zhai, Z.-W.; Yang, M.-Y.; Sun, Z.-H.; Wu, H.-K.; Liu, X.-H. 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 2016, 6, 4.
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