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

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<i>H</i>-1,2,4-triazol-3-yl)-2<i>H</i>-1,2,3-triazole (<b>5</b>), 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 <b>5</b> exhibits a high density (ρ = 1.86 g cm^-3), positive oxygen balance (OB = +7.9%), excellent detonation performance (<i>D</i> = 9149 m s^-1; <i>P</i> = 37.5 GPa), and low impact sensitivity (IS = 10 J), outperforming the benchmark explosive HMX.