5-Anilino-4-Phenyl-4H-1,2,4-Triazole-3-Thiol
[CAS# 14132-84-4]

Identification

• Name: 5-Anilino-4-Phenyl-4H-1,2,4-Triazole-3-Thiol
• Synonyms: 3H-1,2,4-Triazole-3-Thione, 2,4-Dihydro-4-Phenyl-5-Phenylamino-; 3H-1,2,4-Triazol-3-Thione, 2,4-Dihydro-4-Phenyl-5-(Phenylamino)
• Molecular Formula: C₁₄H₁₂N₄S
• Molecular Weight: 268.34
• CAS Registry Number: 14132-84-4
• EINECS: 237-984-8
• SMILES: C3=C(N1C(=NNC1=S)NC2=CC=CC=C2)C=CC=C3
• InChI: 1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)
• InChIKey: ADVANMXLTWBUFC-UHFFFAOYSA-N

Properties

• Density: 1.302g/cm³ (Cal.)
• Boiling point: 385.199°C at 760 mmHg (Cal.)
• Flash point: 186.762°C (Cal.)

References

• (1): Ali Hussain Reshak, Dalibor Stys, S. Auluck and I. V. Kityk. Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione, Phys. Chem. Chem. Phys., 2010, 12, 2975.