Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines

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. GRAPHICAL ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-021-01768-0.