The compound 5，7-bis（trifluoromethyl）-2-（dinitromethyl）-［1，2，4］triazolo［1，5-a］pyrimidine （1） was designed， synthesized， and thoroughly characterized. Thermal properties were determined using Differential Scanning Calorimetry （DSC）， while Gaussian 03 and EXPLO5 v6.05 programs were employed to calculate the heat of formation and detonation properties of compound 1， respectively. In addition， a comparative analysis of Hirschfeld surface， 2D fingerprint and electrostatic potentials （ESP） was conducted between compound 1 and other known dinitromethyl-containing compounds in this study. The result demonstrate that compound 1 exhibits exceptional insensitivity （IS > 40 J， FS > 360 N） toward external stimuli compared to other dinitromethyl-containing compounds. Furthermore， the presence of halogen bonding （C—F⋅⋅⋅X） effectively disrupts the formation of O…O interactions in energetic materials and leads to a favourable distribution of electrostatic potentials. This finding provides valuable insights for the development of novel insensitive energetic materials.