methyl 3-(3-bromo-1H-1,2,4-triazol-5-yl)propanoate

• ChemBase ID: 124775
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: n1c(n[nH]c1CCC(=O)OC)Br
• Canonical SMILES: COC(=O)CCc1nc(n[nH]1)Br
• InChI: InChI=1S/C6H8BrN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H,8,9,10)
• InChIKey: GKKNFKKYCFGEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219128
• PubChem CID: 52897321

CALCULATED PROPERTIES

• Acid pKa: 7.9329944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7417733
• LogD (pH = 7.4): 0.634806
• Log P: 0.74333483
• Molar Refractivity: 47.1201 cm^3
• Polarizability: 17.637623 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true