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

• ChemBase ID: 71669
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n1(c(nnc1c1cc(ccc1)O)S)N
• Canonical SMILES: Oc1cccc(c1)c1nnc(n1N)S
• InChI: InChI=1S/C8H8N4OS/c9-12-7(10-11-8(12)14)5-2-1-3-6(13)4-5/h1-4,13H,9H2,(H,11,14)
• InChIKey: QFAHOKRNQHBKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103674
• PubChem CID: 23006440

CALCULATED PROPERTIES

• Acid pKa: 7.626549
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4242267
• LogD (pH = 7.4): 0.23310226
• Log P: 0.42738724
• Molar Refractivity: 69.6894 cm^3
• Polarizability: 21.345945 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT