| Summary: | In this work, we synthesized two new <i>s</i>-triazine incorporates pyrazole/piperidine/aniline moieties. Molecular structure investigations in the light of X-ray crystallography combined with Hirshfeld and DFT calculations were presented. Intermolecular interactions controlling the molecular packing of 4-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-<i>N</i>-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; <b>5a</b> and <i>N</i>-(4-bromophenyl)-4-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; <b>5b</b> were analyzed using Hirshfeld calculations. The most dominant interactions are the H...H, N...H and H...C contacts in both compounds. The N...H and H...C interactions in <b>5a</b> and the N...H, Br...H and H...H interactions in <b>5b</b> are the most important. In addition, DFT calculations were used to compute the molecular structures of <b>5a</b> and <b>5b</b>; then, their electronic properties, as well as the <sup>1</sup>H- and <sup>13</sup>C-NMR spectra, were predicted. Both compounds are polar where <b>5a</b> (1.018 Debye) has lower dipole moment than <b>5b</b> (4.249 Debye). The NMR chemical shifts were calculated and very good correlations between the calculated and experimental data were obtained (R<sup>2</sup> = 0.938–0.997).
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