The title compound 3‑tert‑butyl‑7-(2,3,4-trimethoxyphenyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one was prepared and characterized using single crystal X-ray diffraction, thermal & Uv-Vis analysis, FTIR, NMR (1H, 13C) and Mass spectral studies. The intercontacts in the crystal structure were analyzed and quantified using Hirshfeld surfaces computational method. Intermolecular hydrogen bonds C12—H12A…O4, C13—H13C…O4, C15—H15A…O2 and C16—H16B…O3 connects the molecule in the crystal structure. The intramolecular hydrogen bond of the type C—H …N was observed. Intercontacts H…H, O… H and N…H shows more contributions towards Hirshfeld surfaces. Thermal analysis indicates the title compound starts to degrade at 216.9 °C. In addition, mosquito larvicidal activity and antifungal activity were performed.
