3-(1H-1,2,4-triazol-1-yl)propan-1-ol

• ChemBase ID: 144354
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: c1ncn(n1)CCCO
• Canonical SMILES: OCCCn1cncn1
• InChI: InChI=1S/C5H9N3O/c9-3-1-2-8-5-6-4-7-8/h4-5,9H,1-3H2
• InChIKey: IFIXOVUEWNCJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)propan-1-ol
• Synonyms: 3-(1H-1,2,4-Triazol-1-yl)propan-1-ol; 3-(1H-1,2,4-triazol-1-yl)propan-1-ol

Database IDs

• CAS Number: 84497-70-1
• MDL Number: MFCD03727266
• PubChem SID: 162238569
• PubChem CID: 4711802

CALCULATED PROPERTIES

• Acid pKa: 15.920014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91580087
• LogD (pH = 7.4): -0.9155591
• Log P: -0.915556
• Molar Refractivity: 45.2932 cm^3
• Polarizability: 12.368172 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H9N3O

DETAILS

Sigma Aldrich - CBR01094

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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