Single crystal structures in a series of 7-bromo-, 8-bromo-, and 7,8-dibromo-3-tert-butylpyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones have been investigated by X-ray diffraction. Novel 7-bromo- and 7,8-dibromo-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines were synthesized by reduction of triazine carbonyl with dehydrative aromatization in acidic media, and their XRD structural features were compared with that of the 4-oxo analogs. The lengths and bond angles and the packing of molecules in crystals have been considered. Non-valence interactions for some of the studied compounds were observed. Correlations between the presence of bromine atoms at different positions and structural features are determined. BACKGROUND The online version contains supplementary material available at 10.1007/s11224-021-01768-0.