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

• ChemBase ID: 803221
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1nc([nH]c1c1cc(ccc1)OC)C=O
• Canonical SMILES: COc1cccc(c1)c1nnc([nH]1)C=O
• InChI: InChI=1S/C10H9N3O2/c1-15-8-4-2-3-7(5-8)10-11-9(6-14)12-13-10/h2-6H,1H3,(H,11,12,13)
• InChIKey: QQEQODSOWJFUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.083811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1303139
• LogD (pH = 7.4): 0.75106335
• Log P: 1.1401632
• Molar Refractivity: 66.8418 cm^3
• Polarizability: 20.96656 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%