A new 1,2,4-triazine-n-oxide compound: Synthesis, crystal structure, Hirshfeld surface analysis and supercapacitor applications

•A novel 1,2,4-triazine N-oxide compound was synthesized using an eco-friendly one-pot reaction, without the need for oxidizing agents.•The synthesized compound's structure was characterized using various spectroscopic methods and further analyzed through single crystal X-ray analysis.•This study introduced a new supercapacitor, utilizing a single crystal modification of GCPE, demonstrating its potential in energy storage.•Hirshfeld surface analysis revealed the importance of hydrogen bonding and van der Waals interactions in the crystal packing.•The synthesized compound showed promising electrochemical performance as an electrode modifier, offering an alternative to traditional carbonaceous materials for certain applications. In this paper, we report the one-step, metal catalyst-free synthesis of 6-(4-chlorophenyl)-3,3-dimethyl-4-(N-oxide)-1,2,3,4-tetrahydro-1,2,4-triazine using 2,4-dihydroxyacetophenone and p‑chloro isonitrosophenyl hydrazine and its full characterization including single crystal X-ray analysis. A simple and straightforward method for the synthesis is presented and the compound is obtained in a moderate yield and high purity. It's molecular and crystal structures were determined and found that It belongs to triclinic system P -1 space group with a = 5.9173 (2) Å, b = 13.3113 (4) Å, c = 14.3963 (4) Å, α = 97.583 (2) °, β = 93.207 (2) °, γ = 91.378 (2) °, Z = 4 and V = 1121.71 (6) Å3. In the crystal structure, the intermolecular NH⋯O hydrogen bonds link the molecules into infinite chains along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (48.4 %), H⋯C/C⋯H (16.6 %), H⋯O/O⋯H (13.7 %) and H⋯CI/CI⋯H (11.0 %) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The electrochemical characterizations and the supercapacitor performances of the compound were also investigated. Although, the pretreated porous carbonaceous materials or nanostructures provide superior surface enhancement properties in terms of the electrode modifications for a wide range of electrochemical applications, here we found a better performance for the proposed single crystal hydrazone as an electrode modifier. [Display omitted]