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

• ChemBase ID: 803210
• Molecular Formular: C9H6ClN3O
• Molecular Mass: 207.61644
• Monoisotopic Mass: 207.01993951
• SMILES: n1nc([nH]c1c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6ClN3O/c10-7-3-1-6(2-4-7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13)
• InChIKey: YCJXNFCOOAIDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.1360226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8931239
• LogD (pH = 7.4): 1.5372174
• Log P: 1.9018791
• Molar Refractivity: 65.1834 cm^3
• Polarizability: 20.331995 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%