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

• ChemBase ID: 811120
• Molecular Formular: C5H12Cl2N4
• Molecular Mass: 199.08158
• Monoisotopic Mass: 198.04390176
• SMILES: Cl.Cl.NCCc1nnc([nH]1)C
• Canonical SMILES: NCCc1nnc([nH]1)C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-4-7-5(2-3-6)9-8-4;;/h2-3,6H2,1H3,(H,7,8,9);2*1H
• InChIKey: QCECWCZVZQXDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 462651-77-0

CALCULATED PROPERTIES

• Acid pKa: 11.436329
• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%