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

• ChemBase ID: 803208
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1nc([nH]c1c1ccccc1)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H7N3O/c13-6-8-10-9(12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
• InChIKey: KGONHESTSCTJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.138178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2891217
• LogD (pH = 7.4): 0.9341719
• Log P: 1.2978344
• Molar Refractivity: 60.3786 cm^3
• Polarizability: 18.437923 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%