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

• ChemBase ID: 124314
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: n1c(n[nH]c1CC(=O)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O4/c15-9(16)5-8-11-10(13-12-8)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)(H,11,12,13)
• InChIKey: PUDWBRMRYFQHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218667
• PubChem CID: 18739512

CALCULATED PROPERTIES

• Acid pKa: 3.318777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17875333
• LogD (pH = 7.4): -1.4783306
• Log P: 1.991781
• Molar Refractivity: 72.4401 cm^3
• Polarizability: 22.718248 Å^3
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true