Synthesis and Crystal Structure of 3-(5-Amino-4-ethoxycarbonyl-3-methylthio- 1-H- pyrazolyl)-5-phenyl-1,2,4-triazine

The crystal structure of 3-(5-amino-4-ethoxycarbonyl-3-methylthio-1-H-pyra- zolyl)-5-phenyl-1,2,4-triazine (C16H16N6O2S, Mr = 356.41) has been determined by single-crystal X-ray diffraction. It belongs to monoclinic, space group P21/c with a = 16.961(14), b = 7.297(6), c = 13.857(11) ’, β = 109.803(13)’, V = 2237(2) ’3, Z = 4, Dc = 1.467 g/cm3, μ = 0.225 mm’1, F(000) = 744, R = 0.0477 and wR = 0.1156 for 2847 unique reflections with 1713 observed ones (I 2σ(I)). X-ray analysis reveals that there exist both intra- and intermolecular hydrogen bonds in the crystal lattice.