The geometric and electronic structures of the derivatives of 4-nitro-5-(5-nitroimino-1,2,4-triazol- 3-yl)-2H-1,2,3-triazolate (named A～J) are explored employing density functional theory (DFT) calculations at the B3LYP/6-311G** level of theory. Based on the optimized molecular structures, the heats of formation (HOF) are obtained, and the electronic properties, density and molecular sensitivity by characteristic heights (H₅₀) are discussed. Besides, the detonation performances (detonation velocity, detonation pressure) are estimated via Kamlet-Jacobs (K-J) formula. Compounds B (H₅₀ = 29.4 cm, ρ = 1.91 g/cm³, Q = 1563.04 cal/g, P = 36.05 GPa, D = 8.95 km/s) and H (H₅₀ = 31.9 cm, ρ = 1.80 g/cm³, Q = 1610.09 cal/g, P = 37.31 GPa, D = 9.12 km/s) have positive HOFs and remarkable insensitivity and good detonation performance, strongly suggesting them as the acceptable new-type explosive. The initiating power surpasses conventional primary explosives, such as HMX. The outstanding detonation power of compounds B and H contributes to its future prospects as a promising green primary explosive.