1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 802111
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nnc(c1)C=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C=O
• InChI: InChI=1S/C11H11N3O2/c1-16-11-4-2-9(3-5-11)6-14-7-10(8-15)12-13-14/h2-5,7-8H,6H2,1H3
• InChIKey: XLSWCFXSPAPENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-METHOXYBENZYL)-1H-1,2,3-TRIAZOLE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9740771
• LogD (pH = 7.4): 1.9740773
• Log P: 1.9740773
• Molar Refractivity: 70.593 cm^3
• Polarizability: 22.056704 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%