1-benzyl-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 43232
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1nc(cn1Cc1ccccc1)C=O
• Canonical SMILES: O=Cc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9N3O/c14-8-10-7-13(12-11-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: ALDKNJUWVSEOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-Benzyl-1H-1,2,3-triazole-4-carbaldehyde; 1-Benzyl-1H-1,2,3-triazole-4-carboxaldehyde

Database IDs

• CAS Number: 124940-34-7
• MDL Number: MFCD09607908
• PubChem SID: 162047995
• PubChem CID: 14397842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1317484
• LogD (pH = 7.4): 2.1317487
• Log P: 2.1317487
• Molar Refractivity: 64.1298 cm^3
• Polarizability: 19.52189 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

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

Product Information

• Purity: >95%; >97%