2-(1H-1,2,4-triazol-1-yl)propan-1-ol

• ChemBase ID: 57481
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1(ncnc1)C(CO)C
• Canonical SMILES: CC(n1cncn1)CO
• InChI: InChI=1S/C5H9N3O/c1-5(2-9)8-4-6-3-7-8/h3-5,9H,2H2,1H3
• InChIKey: DOCGNFWFMFMJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)propan-1-ol
• Synonyms: 2-(1H-1,2,4-Triazol-1-yl)propan-1-ol; 2-(1H-1,2,4-triazol-1-yl)-1-propanol

Database IDs

• CAS Number: 1158736-02-7
• MDL Number: MFCD12198466
• PubChem SID: 162062244
• PubChem CID: 45791206

CALCULATED PROPERTIES

• Acid pKa: 14.935894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5591606
• LogD (pH = 7.4): -0.5589435
• Log P: -0.55894077
• Molar Refractivity: 44.8466 cm^3
• Polarizability: 12.367967 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