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

• ChemBase ID: 16551
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(n(c2ccccc2)c(nn1)S)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H11N3OS/c18-12-8-6-10(7-9-12)13-15-16-14(19)17(13)11-4-2-1-3-5-11/h1-9,18H,(H,16,19)
• InChIKey: JGQHFMIKRTUVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01465046
• PubChem SID: 160979858
• PubChem CID: 5413343

CALCULATED PROPERTIES

• Acid pKa: 7.900893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8467839
• LogD (pH = 7.4): 2.7325585
• Log P: 2.8485
• Molar Refractivity: 98.7882 cm^3
• Polarizability: 30.489439 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false