3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-4-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular interactions is crucial in chemical research.
• Crystal structure analysis provides insights into intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(20)H(23)N(3)S.
• To investigate the intermolecular interactions and conformational preferences of the molecule in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles was performed.

Main Results:

• The crystal structure revealed a 1,2,4-triazole core substituted with phenyl and benzene rings.
• Significant dihedral angles of 69.76(9)° and 81.69(8)° were observed between the triazole ring and the phenyl and benzene rings, respectively.
• Molecules self-assembled into centrosymmetric dimers via intermolecular N-H⋯S hydrogen bonds, forming an R(2)(2)(8) ring motif.

Conclusions:

• The study provides a detailed structural characterization of the C(20)H(23)N(3)S compound.
• The observed hydrogen bonding pattern highlights the role of intermolecular forces in directing crystal packing and molecular assembly.