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

• ChemBase ID: 803181
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: C(N)c1nnc([nH]1)CC
• Canonical SMILES: CCc1nnc([nH]1)CN
• InChI: InChI=1S/C5H10N4/c1-2-4-7-5(3-6)9-8-4/h2-3,6H2,1H3,(H,7,8,9)
• InChIKey: DSCMUEBXUWVBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (5-ethyl-4H-1,2,4-triazol-3-yl)methanamine
• Synonyms: (5-ETHYL-4H-1,2,4-TRIAZOL-3-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 10.413448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4574618
• LogD (pH = 7.4): -1.8117443
• Log P: -1.0831404
• Molar Refractivity: 36.097 cm^3
• Polarizability: 13.2435 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%