2-{[4-(4H-1,2,4-triazol-4-yl)phenyl]amino}acetic acid

• ChemBase ID: 28523
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(cnnc1)c1ccc(NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)5-11-8-1-3-9(4-2-8)14-6-12-13-7-14/h1-4,6-7,11H,5H2,(H,15,16)
• InChIKey: OPGXGNXZSUMCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4H-1,2,4-triazol-4-yl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[4-(1,2,4-triazol-4-yl)phenyl]amino}acetic acid
• Synonyms: {[4-(4H-1,2,4-Triazol-4-yl)phenyl]amino}-acetic acid

Database IDs

• MDL Number: MFCD09972032
• PubChem SID: 160991830
• PubChem CID: 28307710

CALCULATED PROPERTIES

• Acid pKa: 2.6717765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.738184
• LogD (pH = 7.4): -4.3014755
• Log P: -3.323742
• Molar Refractivity: 70.501 cm^3
• Polarizability: 21.888777 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false