1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 816276
• Molecular Formular: C9H6N4O3
• Molecular Mass: 218.16894
• Monoisotopic Mass: 218.04399007
• SMILES: n1(nnc(c1)C=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6H
• InChIKey: YGHWZZLJKCSTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-nitrophenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-NITROPHENYL)-1H-1,2,3-TRIAZOLE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.005218
• LogD (pH = 7.4): 2.005218
• Log P: 2.005218
• Molar Refractivity: 55.296 cm^3
• Polarizability: 20.375216 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%