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

• ChemBase ID: 803183
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: C(N)c1nnc([nH]1)C(C)(C)C
• Canonical SMILES: NCc1nnc([nH]1)C(C)(C)C
• InChI: InChI=1S/C7H14N4/c1-7(2,3)6-9-5(4-8)10-11-6/h4,8H2,1-3H3,(H,9,10,11)
• InChIKey: UNQWFUIMLVPMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.002677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3523893
• LogD (pH = 7.4): -0.6672468
• Log P: 0.01586018
• Molar Refractivity: 45.1725 cm^3
• Polarizability: 16.916977 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%