5-(4-methylphenyl)-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase ID: 803212
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1nc([nH]c1c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C10H9N3O/c1-7-2-4-8(5-3-7)10-11-9(6-14)12-13-10/h2-6H,1H3,(H,11,12,13)
• InChIKey: CWEVJRZCUGPQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.1778913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8032898
• LogD (pH = 7.4): 1.4658424
• Log P: 1.8112558
• Molar Refractivity: 65.4198 cm^3
• Polarizability: 20.2007 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%