An efficient one-pot, three-component synthesis of novel [1,2,4]triazolo [4′,3′:1,5][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine derivatives and their molecular docking studies

A series of novel [1,2,4]triazolo[4′,3′:1,5][1,2,4]triazolo[3,4-b][1,3,4]thiadiazines (4a-p) were synthesized from the reaction of 4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol (1) with different bromoethanones (2a-p) and substituted benzoic acids (3) via a one-pot, three-component reaction with good to excellent yields. The new fused tri-cyclic system was achieved without using a catalyst and metal by cyclo-condensation reaction through a one-pot approach. The structures of newly synthesized molecules were confirmed by using IR, ¹H-NMR, ¹³C-NMR, Mass spectral, and analytical data. Molecular docking studies were carried out for the newly synthesized compounds against human cancer receptors (2TKB) with good results.