3-(4-aminophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium-5-olate

• ChemBase ID: 34371
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1c(ccc(c1)[n+]1noc(n1)[O-])N
• Canonical SMILES: Nc1ccc(cc1)[n+]1noc(n1)[O-]
• InChI: InChI=1S/C7H6N4O2/c8-5-1-3-6(4-2-5)11-9-7(12)13-10-11/h1-4H,(H2-,8,9,10,12)
• InChIKey: AOPDZKGDQWRPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium-5-olate
• IUPAC Traditional name: 3-(4-aminophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium-5-olate
• Synonyms: 3-(4-Aminophenyl)-1,2,3,4-oxatriazol-3-ium-5-olate

Database IDs

• MDL Number: MFCD12027055
• PubChem SID: 160997678
• PubChem CID: 25219463

CALCULATED PROPERTIES

• Acid pKa: -1.2373174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8619011
• LogD (pH = 7.4): 0.8619011
• Log P: 0.86097217
• Molar Refractivity: 77.5759 cm^3
• Polarizability: 16.609112 Å^3
• Polar Surface Area: 91.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false