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

• ChemBase ID: 803205
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1nc([nH]c1C(C)C)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)C(C)C
• InChI: InChI=1S/C6H9N3O/c1-4(2)6-7-5(3-10)8-9-6/h3-4H,1-2H3,(H,7,8,9)
• InChIKey: LYZKZTWDJZHWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC Traditional name: 5-isopropyl-4H-1,2,4-triazole-3-carbaldehyde
• Synonyms: 5-(PROPAN-2-YL)-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 7.969164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6382346
• LogD (pH = 7.4): 0.55004644
• Log P: 0.639651
• Molar Refractivity: 38.9191 cm^3
• Polarizability: 13.6594515 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%