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

• ChemBase ID: 277905
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: n1(c(nnc1)CC)CCN.Cl.Cl
• Canonical SMILES: NCCn1cnnc1CC.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-2-6-9-8-5-10(6)4-3-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: CQPSORBAUQNBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982450
• PubChem SID: 164333815
• PubChem CID: 53613694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8597682
• LogD (pH = 7.4): -3.069704
• Log P: -0.85538304
• Molar Refractivity: 41.1431 cm^3
• Polarizability: 15.0021715 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -1.036

Product Information

• Purity: 95%