2-[3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase ID: 123441
• Molecular Formular: C9H7BrN4O2
• Molecular Mass: 283.08148
• Monoisotopic Mass: 281.97523748
• SMILES: n1c(n[nH]c1CC(=O)O)c1cc(Br)cnc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1cncc(c1)Br
• InChI: InChI=1S/C9H7BrN4O2/c10-6-1-5(3-11-4-6)9-12-7(13-14-9)2-8(15)16/h1,3-4H,2H2,(H,15,16)(H,12,13,14)
• InChIKey: SGCHWNAETQCKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC Traditional name: [5-(5-bromopyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: 2-(3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162217794
• PubChem CID: 18802134

CALCULATED PROPERTIES

• Acid pKa: 3.0004313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.020322
• LogD (pH = 7.4): -1.9707165
• Log P: 1.1731075
• Molar Refractivity: 70.5813 cm^3
• Polarizability: 22.836185 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true