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

• ChemBase ID: 120985
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c([nH]nc1N)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1[nH]nc(n1)N
• InChI: InChI=1S/C8H8N4O/c9-8-10-7(11-12-8)5-1-3-6(13)4-2-5/h1-4,13H,(H3,9,10,11,12)
• InChIKey: NBQBFWFMBWJWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465603
• PubChem SID: 162215338
• PubChem CID: 20116404

CALCULATED PROPERTIES

• Acid pKa: 9.119347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6108193
• LogD (pH = 7.4): 1.612261
• Log P: 1.6205635
• Molar Refractivity: 60.4852 cm^3
• Polarizability: 18.265532 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%