Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1Hbenzo[d][1,2,3]triazole-1-yl)methyl)-4-phenylethyl-1H-1,2,4-triazole5(4H)-thione

Abstract

The novel 2-(2-(1H-benzo[d][1,2,3]triazole-1-yl)acetyl)-N- phenylethyl hydrazinecarbothioamide (1) was synthesized by reaction of 2-(1Hbenzo[d][1,2,3]triazole-1-yl)acetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-((1Hbenzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione (BPT). Theoretical calculations of BPT have been studied. The 6-311G+ (d,p) basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPT's LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the Catalán–Kamlet–Taft solvent parameter was used. Molecular docking studies were performed and identified the active sites of BPT with four anti-microbial receptors like Aspergillus niger (3EQA), Hordeum vulgare (1CNS), and Candida Albicans (4HOE) Streptomyces sp. (1CHK).