Synthesis and Crystal Structure of 1-[4-(Pyrimidin-2-yl)piperazin-1-ylmethyl]-1H-benzotriazole

The crystal structure of the title compound (C15H17N7, Mr = 295.36) has been determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group (P) with a = 6.370(2), b = 9.830(3), c = 11.821(4) (A), α = 89.603(6), β = 86.018(6), γ = 85.850(6)°, V = 736.5(4) (A)3, Z = 2, F(000) = 312, Dc = 1.332 g/cm3, μ = 0.087 mm-1, the final R = 0.0476 and wR = 0.1079 for 1494 observed reflections with I > 2σ(I). X-ray analysis reveals that the piperazine ring of the title compound is in a chair conformation. In addition, in the crystal structure there also exist intramo- lecular C-H…N hydrogen bonds and intermolecular π-π interactions between benzotriazole rings.