1-phenyl-1H-1,2,4-triazole-3-thiol

• ChemBase ID: 252986
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(nn(c1)c1ccccc1)S
• Canonical SMILES: Sc1ncn(n1)c1ccccc1
• InChI: InChI=1S/C8H7N3S/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: OJTPBFMSYXRIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 1-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 1-phenyl-1H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 21434-14-0
• MDL Number: MFCD00227508
• PubChem SID: 164308896
• PubChem CID: 3034318

CALCULATED PROPERTIES

• Acid pKa: 9.473072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1444912
• LogD (pH = 7.4): 2.1410205
• Log P: 2.144538
• Molar Refractivity: 51.5496 cm^3
• Polarizability: 19.599005 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%