5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase ID: 803207
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1nc([nH]c1C(C)(C)C)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)C(C)(C)C
• InChI: InChI=1S/C7H11N3O/c1-7(2,3)6-8-5(4-11)9-10-6/h4H,1-3H3,(H,8,9,10)
• InChIKey: CICBEUXFAPTXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC Traditional name: 5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde
• Synonyms: 5-TERT-BUTYL-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 7.846942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.19385
• LogD (pH = 7.4): 1.0815613
• Log P: 1.1956654
• Molar Refractivity: 43.4201 cm^3
• Polarizability: 15.487477 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%