1-phenyl-1H-1,2,4-triazol-3-ol

• ChemBase ID: 40214
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(nn(c1)c1ccccc1)O
• Canonical SMILES: Oc1ncn(n1)c1ccccc1
• InChI: InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: QCDMYEHBRNFUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 1-phenyl-1H-1,2,4-triazol-3-ol; C8H7N3O
• Synonyms: 1-Phenyl-1H-1,2,4-triazol-3-ol; 1-Phenyl-1H-1,2,4-triazol-3-ol; 3-Hydroxy-1-phenyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 4231-68-9
• MDL Number: MFCD00138713
• PubChem SID: 162044977
• PubChem CID: 77910

CALCULATED PROPERTIES

• Acid pKa: 9.843189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.747746
• LogD (pH = 7.4): 1.7462317
• Log P: 1.7477654
• Molar Refractivity: 45.5207 cm^3
• Polarizability: 17.129656 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 280 °C; 277-280°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%