3-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol

• ChemBase ID: 123132
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: [nH]1c(nnc1S)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H7N3OS/c12-6-3-1-2-5(4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
• InChIKey: CABBNARYGIEYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
• IUPAC Traditional name: 3-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
• Synonyms: 3-(5-mercapto-4H-1,2,4-triazol-3-yl)phenol

Database IDs

• PubChem SID: 162217485
• PubChem CID: 11858267

CALCULATED PROPERTIES

• Acid pKa: 7.645191
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3899418
• LogD (pH = 7.4): 1.17526
• Log P: 1.3929863
• Molar Refractivity: 63.7946 cm^3
• Polarizability: 20.203033 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true