4-(4-Acetyl-5-methyl-1

Area of Science:

• Crystallography
• Molecular structure analysis
• Supramolecular chemistry

Background:

• 1,2,3-triazole derivatives are important scaffolds in medicinal chemistry and materials science.
• Understanding the solid-state packing and intermolecular interactions is crucial for predicting material properties.

Purpose of the Study:

• To elucidate the crystal structure and supramolecular assembly of a novel C12H10N4O compound.
• To analyze the nature and contribution of intermolecular interactions within the crystal lattice.
• To investigate the electronic and steric factors influencing the molecule's conformation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Non-covalent interaction plots were utilized to analyze attractive forces.
• Hirshfeld surface analysis was performed to quantify the contributions of different intermolecular contacts.

Main Results:

• The compound C12H10N4O exhibits a twisted molecular geometry with a central 1,2,3-triazole ring.
• Significant intermolecular interactions, including carbonyl-π, cyano-π, and π-π stacking, stabilize the crystal structure.
• Hirshfeld surface analysis indicated dominant H⋯H (35.9%) and N⋯H (26.2%) contacts, with notable contributions from O⋯H, C⋯H, C⋯C, and C⋯N interactions.

Conclusions:

• The detailed structural analysis provides insights into the packing preferences and intermolecular forces governing the solid state of this triazole derivative.
• The identified attractive interactions are key to the formation of the observed three-dimensional crystal architecture.
• This study contributes to the understanding of structure-property relationships in N-heterocyclic compounds.