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

• ChemBase ID: 43714
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1(cnnc1)CCCO
• Canonical SMILES: OCCCn1cnnc1
• InChI: InChI=1S/C5H9N3O/c9-3-1-2-8-4-6-7-5-8/h4-5,9H,1-3H2
• InChIKey: PSFQZUIYYGSLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27106-94-1
• MDL Number: MFCD03840804
• PubChem SID: 162048477
• PubChem CID: 12888388

CALCULATED PROPERTIES

• Acid pKa: 15.923034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5124193
• LogD (pH = 7.4): -1.5121455
• Log P: -1.5121421
• Molar Refractivity: 35.2834 cm^3
• Polarizability: 12.376479 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 90%