4-Phenyl-5-Pyridin-4-Yl-4H-[1,2,4]Triazole-3-Thiol
[CAS# 16629-40-6]

Identification

• Name: 4-Phenyl-5-Pyridin-4-Yl-4H-[1,2,4]Triazole-3-Thiol
• Synonyms: 4-Phenyl-5-(4-Pyridyl)-2H-1,2,4-Triazole-3-Thione; Zinc00158847; Bim-0025195.P001
• Molecular Formula: C₁₃H₁₀N₄S
• Molecular Weight: 254.31
• CAS Registry Number: 16629-40-6
• SMILES: C1=CC(=CC=N1)C2=NNC(N2C3=CC=CC=C3)=S
• InChI: 1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18)
• InChIKey: KPJBNFINSPXEGF-UHFFFAOYSA-N

Properties

• Density: 1.339g/cm³ (Cal.)
• Boiling point: 486.94°C at 760 mmHg (Cal.)
• Flash point: 248.293°C (Cal.)

References

• (1): S. Ö. Yildirim, M. Akkurt, A. Çetin, A. Cansiz, M. Sekerci and C. Kazak. 4-Phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione, Acta Cryst. (2005). E61, o619-o621