4-phenyl-1H-1,2,3-triazole-5-carbaldehyde

• ChemBase ID: 271501
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(c([nH]nn1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1[nH]nnc1c1ccccc1
• InChI: InChI=1S/C9H7N3O/c13-6-8-9(11-12-10-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
• InChIKey: LLGIAYKTCWJZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00477981
• PubChem SID: 164327411
• PubChem CID: 300108

CALCULATED PROPERTIES

• Molar Refractivity: 49.3281 cm^3
• Polarizability: 19.120699 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.7490745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5597522
• LogD (pH = 7.4): 1.4062008
• Log P: 1.5621331

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%