5-Methyl-1-(3-nitro-benz-yl)-1H-1,2,3-triazole-4-carboxylic acid monohydrate

Area of Science:

• Organic Chemistry
• Crystallography
• Materials Science

Background:

• Triazole derivatives are important in medicinal chemistry and materials science.
• Understanding molecular packing and intermolecular interactions is crucial for designing new materials.

Purpose of the Study:

• To synthesize and characterize a novel triazole compound.
• To elucidate the crystal structure and intermolecular interactions of the synthesized compound.

Main Methods:

• Chemical synthesis using 1-azido-methyl-3-nitro-benzene and ethyl acetyl-acetate.
• Single-crystal X-ray diffraction analysis to determine molecular and crystal structure.

Main Results:

• Successful synthesis of the title compound C(11)H(10)N(4)O(4)·H(2)O.
• X-ray analysis showed a dihedral angle of 84.80(2)° between the triazole and benzene rings.
• Crystal packing is dominated by O-H⋯O hydrogen bonds, forming layers, with weak C-H⋯O interactions contributing to a 3D framework.

Conclusions:

• The synthesized compound exhibits a unique near-planar conformation due to steric hindrance.
• Intermolecular hydrogen bonding plays a significant role in stabilizing the crystal structure.
• The study provides insights into the structure-property relationships of novel triazole derivatives.