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

• ChemBase ID: 803133
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(nnc(c1)C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1nnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C10H9N3O/c1-8-3-2-4-10(5-8)13-6-9(7-14)11-12-13/h2-7H,1H3
• InChIKey: QJYJKSAVSHFNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5786552
• LogD (pH = 7.4): 2.5786552
• Log P: 2.5786552
• Molar Refractivity: 54.0167 cm^3
• Polarizability: 20.192352 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%