5,6,7,8-Tetra-hydro-[1,2,4]triazolo[5,1-

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Fused ring systems are common motifs in pharmaceuticals and advanced materials, necessitating detailed structural analysis.

Purpose of the Study:

• To elucidate the crystal structure of the title molecule, C9H10N4O.
• To analyze the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond distances, angles, and non-covalent interactions (hydrogen bonds, pi-stacking) was performed.

Main Results:

• The fused triazole and six-membered rings exhibit a dihedral angle of 2.52(6)°, indicating slight non-planarity.
• The crystal structure is characterized by a layered arrangement.
• Intermolecular interactions include N-H⋯N and C-H⋯O hydrogen bonds, along with slipped π-stacking.

Conclusions:

• The crystal packing of C9H10N4O is stabilized by a combination of hydrogen bonding and π-stacking interactions.
• The observed non-planarity influences the overall molecular conformation and its packing in the solid state.
• This structural information provides a foundation for further studies on the molecule's physical and chemical properties.