5-Ethyl-5-methyl-4-phenyl-5H-1,2,4-triazol-3(4H)-thione

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the molecular and crystal structure of heterocyclic compounds is crucial for predicting their chemical and physical properties.
• Δ(1)-1,2,4-triazoline-5-thione is a heterocyclic compound with potential applications in various chemical fields.

Purpose of the Study:

• To elucidate the detailed crystal structure of Δ(1)-1,2,4-triazoline-5-thione.
• To analyze the planarity of the heterocyclic ring and the orientation of the phenyl substituent.
• To identify intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Crystallographic data were analyzed to assess molecular geometry and packing.

Main Results:

• The five-membered ring of Δ(1)-1,2,4-triazoline-5-thione was found to be nearly planar (r.m.s. deviation = 0.009 Å).
• The phenyl ring is oriented at an angle of 84.6(2)° relative to the heterocyclic ring.
• The crystal structure exhibits weak intermolecular C-H⋯N hydrogen bonding.

Conclusions:

• The structural data provide fundamental insights into the solid-state behavior of Δ(1)-1,2,4-triazoline-5-thione.
• The observed planarity and intermolecular interactions may influence the compound's reactivity and material properties.