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

• ChemBase ID: 236895
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1n(cc(n1)C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nnc(c1)C=O
• InChI: InChI=1S/C10H9N3O2/c1-15-10-4-2-9(3-5-10)13-6-8(7-14)11-12-13/h2-7H,1H3
• InChIKey: KQTUSCSEMYSWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD20483327
• PubChem SID: 164292805
• PubChem CID: 14872469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9075625
• LogD (pH = 7.4): 1.9075626
• Log P: 1.9075626
• Molar Refractivity: 55.4387 cm^3
• Polarizability: 20.95373 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%