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

• ChemBase ID: 803250
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: C(Cc1[nH]nc(n1)CC)N
• Canonical SMILES: NCCc1[nH]nc(n1)CC
• InChI: InChI=1S/C6H12N4/c1-2-5-8-6(3-4-7)10-9-5/h2-4,7H2,1H3,(H,8,9,10)
• InChIKey: KYIVZQNAWBHHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.5860615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8705401
• LogD (pH = 7.4): -1.8615607
• Log P: 0.040811665
• Molar Refractivity: 40.6706 cm^3
• Polarizability: 14.992822 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%