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

• ChemBase ID: 71670
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: [nH]1c(nnc1c1ccc(cc1)O)S
• Canonical SMILES: Oc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H7N3OS/c12-6-3-1-5(2-4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
• InChIKey: GHQAENHMNKYJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01930057
• PubChem SID: 162037127
• PubChem CID: 5387694

CALCULATED PROPERTIES

• Acid pKa: 7.6351213
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3898463
• LogD (pH = 7.4): 1.1775984
• Log P: 1.3929863
• Molar Refractivity: 63.7946 cm^3
• Polarizability: 20.199726 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT