The use of triazole derivatives in drug design have really helped in medicinal world. It has been reported to have anti-cancer, anti-bacteria and anti-fungal properties. In this study, ten molecular compounds were optimised using density functional theory method via Spartan 14 and were studied against brain cancer protein (PDB ID: 1q7f). The obtained descriptors were used to develop quantitative structural activities relationship (QSAR) model and the developed model proved to be effective and this was confirmed via similarity between the predicted IC50 and observed IC50. Also, docking study revealed the non-bonding interactions between the studied compounds and the receptor. It was discovered that all the studied compound possess better ability to inhibit better than carmustine (standard) and compound 7 proved to inhibit better than other studied compounds as well as carmustine. ADMET properties were also studied as well.