The abundant dataset of detonation parameters for energetic materials is reported, empirical and thermodynamic calculation methods are benchmarked, and implications for design of novel promising compounds provided.

Energetic N‐amino‐C‐nitro compounds 1‐amino‐4‐nitro‐1,2,3‐triazole and 2‐amino‐4‐nitro‐1,2,3‐triazole are characterized for the first time as energetic materials. These compounds were characterized chemically by nuclear magnetic resonance (NMR), Infrared spectroscopy and X‐ray crystallography. Compounds were also characterized energetically by differential scanning calorimetry (DSC), impact, and friction and found to possess sensitivities and performances classifying them as primary explosives with PETN‐like performance.

3-Methyl-1,2,3-triazolium-1N-dinitromethylylide, an exemplary zwitterionic energetic molecule, is the first fully-studied energetic material making use of the zwitterionic dinitromethyl functional group. This compound has impact and friction sensitivities of 8 J and 144–160 N respectively with a detonation velocity of 8162 m s⁻¹.