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

• ChemBase ID: 801747
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(nnc(c1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1nnn(c1)C(C)(C)C
• InChI: InChI=1S/C7H11N3O/c1-7(2,3)10-4-6(5-11)8-9-10/h4-5H,1-3H3
• InChIKey: UMAJZZHMXMIDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-tert-butyl-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(1,1-DIMETHYLETHYL)-1H-1,2,3-TRIAZOLE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 129027-65-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4612349
• LogD (pH = 7.4): 1.4612352
• Log P: 1.4612352
• Molar Refractivity: 53.3228 cm^3
• Polarizability: 15.47968 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%