A Stabilized Polynitro-Substituted Energetic Compound Enabled by Enhanced Conjugation in a 1,2,3–2 H -Triazole/1,2,4-Triazole Framework

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Energetic materials featuring 1,2,3-triazole frameworks have attracted increasing attention in the development of high-energy-density materials (HEDMs) due to their high nitrogen content and tunable energetic properties. Herein, we report the synthesis and characterization of a neutral energetic compound, 4,5-bis(5-(trinitromethyl)-4 H -1,2,4-triazol-3-yl)-2 H -1,2,3-triazole ( 5 ), in which two trinitromethyl groups are bridged via a tricyclic (1,2,4-/1,2,3-/1,2,4-triazole) system. The molecule is stabilized by enhanced π-conjugation across the tricyclic rings. Compound 5 exhibits a high density (ρ = 1.86 g cm –3 ), positive oxygen balance (OB = +7.9%), excellent detonation performance ( D = 9149 m s –1; P = 37.5 GPa), and low impact sensitivity (IS = 10 J), outperforming the benchmark explosive HMX.