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

• ChemBase ID: 43242
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1nc(cn1Cc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1nnn(c1)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H11N3O/c1-9-2-4-10(5-3-9)6-14-7-11(8-15)12-13-14/h2-5,7-8H,6H2,1H3
• InChIKey: JLKGISTXFFZYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-Methylbenzyl)-1H-1,2,3-triazole-4-carbaldehyde; 1-(4-Methylbenzyl)-1H-1,2,3-triazole-4-carboxaldehyde

Database IDs

• CAS Number: 952183-31-2
• MDL Number: MFCD09607916
• PubChem SID: 162048005
• PubChem CID: 24213801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6451697
• LogD (pH = 7.4): 2.64517
• Log P: 2.64517
• Molar Refractivity: 69.171 cm^3
• Polarizability: 21.283693 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%