Current study based on the synthesis of new 1,2,4‐triazole compounds containing purine moiety: 9H‐[1,2,4]triazolo[4,3‐g] purin‐5‐amine I and 5‐amino‐3H‐[1,2,4]triazolo[4,3‐g]purine‐3‐thione II.Synthesized compounds were characterized by IR,NMR, and elemental analysis. The synthesized compounds have been screened for in vitro antibacterial activity against Staphylococcus aureus ATCC 25923 Escherichia coli ATCC 25922 and Klebsiella pneumonie PR 23/07 by cup plate method at concentrations 1,3,5 mg/ml. DMF was used as solvent control. The antibacterial activity of the synthesized compounds was found to be mild to moderate antibacterial activity. The synthesized compounds (I–II) were subjected to molecular docking studies of the Glucosamine 6‐Phosphate Synthase. The in silico molecular docking study results showed that, the synthesized compounds may be consider as good inhibitors of GlcN‐6. Also results showed similarity with in vitro tests against bacteria.