3-Fluorodinitromethyl-1, 2, 4-triazole(FDNMT) was synthesized using 3-cyano-1, 2, 4-triazole as starting material by the reactions of oximation, diazotization-chlorination, nitration, reduction and fluorination. The structures of all compounds were confirmed by IR, ¹H NMR, ¹³C NMR, elemental analysis and MS. The synthetic conditions of oximation reaction were optimized, the suitable conditions were as follows: molar ratio of 3-cyano-1, 2, 4-triazole and hydroxylamine hydrochloride was 1:1.15, pH value was 8-9, reaction time was 2 h, reaction temperature was at 60 ℃ with a yield of 49.0%. The single crystal of FDNMT was obtained in the acetonitrile system, and the crystal of FDNMT belongs to orthorhombic system, space group Pbcn, cell parameters: a=7.4821(11) Å, b＝9.8106(15) Å, c=38.683(6) Å, V＝2839.5(7) ų, Z＝16, μ＝0.178 mm^-1, F(000)＝1536. Based on the calculated(CBS-4M) heat of formation(-8.7 kJ·mol^-1) and the density (1.81 g·cm^-3), impressive values for the detonation parameters such as detonation velocity(8365.0 m·s^-1), detonation pressure (31.1 GPa) and detonation energy(5614.4 kJ·kg^-1) were computed using Kamlet-Jacobs equations.