1-(triphenylmethyl)-1H-1,2,4-triazole-5-carbaldehyde

• ChemBase ID: 802728
• Molecular Formular: C22H17N3O
• Molecular Mass: 339.38988
• Monoisotopic Mass: 339.13716218
• SMILES: n1(ncnc1C=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=Cc1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17N3O/c26-16-21-23-17-24-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
• InChIKey: KNEVZPTVZIVFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(triphenylmethyl)-1H-1,2,4-triazole-5-carbaldehyde
• IUPAC Traditional name: 2-(triphenylmethyl)-1,2,4-triazole-3-carbaldehyde
• Synonyms: 1-TRITYL-1H-1,2,4-TRIAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 146097-08-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.250281
• LogD (pH = 7.4): 5.2502813
• Log P: 5.2502813
• Molar Refractivity: 115.2337 cm^3
• Polarizability: 38.708458 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%