3-(1-benzyl-1H-1,2,3-triazol-4-yl)prop-2-enal

• ChemBase ID: 249436
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1nc(cn1Cc1ccccc1)C=CC=O
• Canonical SMILES: O=CC=Cc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H11N3O/c16-8-4-7-12-10-15(14-13-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
• InChIKey: YEPPFGWFEMTAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-1,2,3-triazol-4-yl)prop-2-enal
• IUPAC Traditional name: 3-(1-benzyl-1,2,3-triazol-4-yl)prop-2-enal
• Synonyms: (2E)-3-(1-benzyl-1H-1,2,3-triazol-4-yl)acrylaldehyde

Database IDs

• CAS Number: 13482-78-5
• MDL Number: MFCD06671225
• PubChem SID: 164305346
• PubChem CID: 4962381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9825872
• LogD (pH = 7.4): 1.9825884
• Log P: 1.9825884
• Molar Refractivity: 73.5604 cm^3
• Polarizability: 23.042934 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%