4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 74114
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1c(S)n(c2ccccc2)c(n1)O
• Canonical SMILES: Oc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
• InChIKey: RAOXPTJDYMBTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-phenyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-Hydroxy-4-phenyl-1,2,4-triazole-3-thiol 95+%

Database IDs

• MDL Number: MFCD00185964
• PubChem SID: 162039033
• PubChem CID: 2736604

CALCULATED PROPERTIES

• Acid pKa: 7.5274434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5583708
• LogD (pH = 7.4): 1.330734
• Log P: 1.5623
• Molar Refractivity: 63.1599 cm^3
• Polarizability: 20.211319 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194°C

Safety Information

• Storage Warning: Irritant