3-(3-bromo-1H-1,2,4-triazol-5-yl)propan-1-ol

• ChemBase ID: 124909
• Molecular Formular: C5H8BrN3O
• Molecular Mass: 206.04052
• Monoisotopic Mass: 204.98507389
• SMILES: n1c(n[nH]c1CCCO)Br
• Canonical SMILES: OCCCc1nc(n[nH]1)Br
• InChI: InChI=1S/C5H8BrN3O/c6-5-7-4(8-9-5)2-1-3-10/h10H,1-3H2,(H,7,8,9)
• InChIKey: XJVXLDNAGGAXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-1H-1,2,4-triazol-5-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-bromo-2H-1,2,4-triazol-3-yl)propan-1-ol
• Synonyms: 3-(3-bromo-1H-1,2,4-triazol-5-yl)propan-1-ol

Database IDs

• PubChem SID: 162219262
• PubChem CID: 52897347

CALCULATED PROPERTIES

• Acid pKa: 8.468471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4805391
• LogD (pH = 7.4): 0.44631433
• Log P: 0.4810039
• Molar Refractivity: 42.6143 cm^3
• Polarizability: 15.512642 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true