Synthesis, crystal structure, Hirshfeld surface analysis, and DFT calculation of...

Triazole is considered as a privileged scaffold in medicinal chemistry by virtue of it is diverse biological activity. several drugs currently in the market possess triazole moiety. In this study click chemistry was performed on the pyridine based 1,2,4-triazole-tethered propargyl moiety to afford 4-(5-(((1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazol-4-yl)methyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine. The new compound was fully characterized by ¹H NMR, ¹³C NMR, HRMS and X-ray diffraction (XRD). XRD data indicated that, the structure shows: triclinic, space group P -1, a = 6.4427(3) A, ° b = 11.4352(4) A, ° c = 15.4510(5) A, ° α = 97.980(2)°, β = 96.043(2)°, γ = 92.772(2)°, V = 1118.75(7) Å 3, Z = 2, T = 152(2) K, μ(MoKα) = 0.094 mm-1, Dcalc = 1.364 g/cm3. Density functional theory (DFT) method along with Hirshfeld analysis of the optimized X-ray structure of the final product were used to confirm the molecular and the electronic structure of the reported compound.