2-(5-tert-butyl-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase ID: 803252
• Molecular Formular: C8H16N4
• Molecular Mass: 168.23944
• Monoisotopic Mass: 168.13749653
• SMILES: C(Cc1nnc([nH]1)C(C)(C)C)N
• Canonical SMILES: NCCc1nnc([nH]1)C(C)(C)C
• InChI: InChI=1S/C8H16N4/c1-8(2,3)7-10-6(4-5-9)11-12-7/h4-5,9H2,1-3H3,(H,10,11,12)
• InChIKey: FWFHQNWTTAPNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-tert-butyl-4H-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(5-TERT-BUTYL-4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.081741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7450945
• LogD (pH = 7.4): -1.8848431
• Log P: 0.06444295
• Molar Refractivity: 49.8719 cm^3
• Polarizability: 18.680542 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%