4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium

The title compound, C17H17N5O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14 (8)°. The N atom of the amino group adopts a trigonal configuration. Intermoleculat C—H⋯O and C—H⋯N hydrogen bonds occur. In the crystal, molecules are linked into a two-dimensional network parallel to (10) by N—H⋯O and N—H⋯N hydrogen bonds. C—H⋯N contacts are also observed.

The title compound, C 17 H 17 N 5 O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14 (8) . The N atom of the amino group adopts a trigonal configuration. Intermoleculat C-HÁ Á ÁO and C-HÁ Á ÁN hydrogen bonds occur. In the crystal, molecules are linked into a two-dimensional network parallel to (101) by N-HÁ Á ÁO and N-HÁ Á ÁN hydrogen bonds. C-HÁ Á ÁN contacts are also observed.
Due to the structural similarity of compounds 6 and 9, we can conclude that the present results corroborate our previous deduction on the zwitterionic structure of compound 6.

Refinement
C-bound H atoms were placed in calculated positions C-H 0.93Å for aromatic, C-H = 0.97Å for CH 2 , C-H = 0.96Å for CH 3 and refined as riding, with U iso (H) = 1.2(1.5)U eq (C). H-atoms forming hydrogen (N-bound H atoms) bonds were found from difference Fourier map and refined independently. Fig. 1. Alkylation of the compound 1 with benzyl bromide (Chernyshev et al., 2008a).

Special details
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )