Computational studies play a very important role in the process of drug design and development. The in silico protocols in research are time and cost-saving. With the help of QSAR studies, we can generate a relationship between biological activity and the structural properties of compounds. The support of computer-aided drug design to synthetic protocols will help synthetic chemists in the prediction of biological activity thereby reducing expensive lab work as well as speeding up the drug design and discovery process. The present research focuses on a combination of dry lab and wet lab methods for exploring the potential of triazole compounds.