To search for potential energetic materials with large energy density and acceptable thermodyna- mics and kinetics stability, twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate (named A～L) are designed and analyzed by using density functional theory (DFT) calculations at the B3LYP/6-311G** level of theory. The molecular heats of formation (HOF), electronic structures, impact sensitivity (H₅₀), oxygen balance (OB) and density (ρ) are investigated by isodesmic reaction method and physicochemical formulas. Furthermore, the detonation velocity (D) and detonation pressure (P) are calculated to study the detonation performance by Kamlet-Jacobs (K-J) equation. These results show that new molecule J (H₅₀ = 36.9 cm, ρ = 1.90 g/cm³, Q = 1912.46 cal/g, P = 37.82 GPa, D = 9.22 km/s, OB = 0.00), compound A (H₅₀ = 27.9 cm, ρ = 1.93 g/cm³, Q = 1612.93 cal/g, P = 38.90 GPa, D = 9.19 km/s) and compound H (H₅₀ = 37.3 cm, ρ = 1.97 g/cm³, Q = 1505.06 cal/g, P = 37.20 GPa, D = 9.01 km/s) present promising effects that are far better RDX and HMX as the high energy density materials. Our calculations can provide useful information for the molecular synthesis of novel high energy density materials.