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

• ChemBase ID: 272062
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: n1(c(nnc1)CCN)CC.Cl.Cl
• Canonical SMILES: NCCc1nncn1CC.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-2-10-5-8-9-6(10)3-4-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: JVLCQIDUCMEURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-ethyl-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• Synonyms: 2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD13186209
• PubChem SID: 164327972
• PubChem CID: 50988341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0829363
• LogD (pH = 7.4): -3.1889768
• Log P: -1.0892442
• Molar Refractivity: 41.3741 cm^3
• Polarizability: 15.001851 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.491

Product Information

• Purity: 95%