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

• ChemBase ID: 310392
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c([nH]nc1C)CCN
• Canonical SMILES: Cc1nc([nH]n1)CCN
• InChI: InChI=1S/C5H10N4/c1-4-7-5(2-3-6)9-8-4/h2-3,6H2,1H3,(H,7,8,9)
• InChIKey: FZSOHMVWLBLDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine; 2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine; 2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(5-METHYL-4H-[1,2,4]TRIAZOL-3-YL)-ETHYLAMINE; 2-(3-methyl-1H-1,2,4-triazol-5-yl)ethanamine

Database IDs

• CAS Number: 61012-32-6; 462651-77-0
• MDL Number: MFCD09971797

CALCULATED PROPERTIES

• Acid pKa: 11.436329
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.546313
• LogD (pH = 7.4): -3.692114
• Log P: -1.6891676
• Molar Refractivity: 36.1695 cm^3
• Polarizability: 13.1694565 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Product Information

• Purity: 98%