2-(3,5-dimethylphenyl)-2H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 248906
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(nc(cn1)C=O)c1cc(cc(c1)C)C
• Canonical SMILES: O=Cc1cnn(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H11N3O/c1-8-3-9(2)5-11(4-8)14-12-6-10(7-15)13-14/h3-7H,1-2H3
• InChIKey: KGOSQAAAKSDTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-2H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 2-(3,5-dimethylphenyl)-2H-1,2,3-triazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD16699916
• PubChem SID: 164304816
• PubChem CID: 62277113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5707
• LogD (pH = 7.4): 2.5707
• Log P: 2.5707
• Molar Refractivity: 69.9488 cm^3
• Polarizability: 21.943815 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%