4-[(2-Bromo-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Triazole and pyridine derivatives are important scaffolds in medicinal chemistry and materials science.
• Brominated organic compounds often exhibit unique electronic and biological properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(14)H(10)BrN(5)S.
• To investigate the molecular conformation and intermolecular interactions in the solid state.
• To characterize the solid-state form of the compound.

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 provided conformational insights.
• Hydrogen bonding networks were identified and characterized.

Main Results:

• The crystal structure of C(14)H(10)BrN(5)S was successfully determined.
• The dihedral angles between the triazole ring and the pyridine and bromo-benzene rings were found to be 26.42(13)° and 6.28(13)°, respectively.
• The compound exists as a thione tautomer in the solid state, with molecules forming [010] C(8) chains via N-H⋯N hydrogen bonds.

Conclusions:

• The crystal structure analysis provides fundamental information about the solid-state behavior of this brominated triazole derivative.
• The observed thione form and hydrogen bonding pattern are key features influencing the compound's packing and potential intermolecular interactions.
• This structural data serves as a basis for further investigations into the compound's chemical and physical properties.