[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride

• ChemBase ID: 143916
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: CCn1cnnc1CNC.Cl.Cl
• Canonical SMILES: CNCc1nncn1CC.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-3-10-5-8-9-6(10)4-7-2;;/h5,7H,3-4H2,1-2H3;2*1H
• InChIKey: ZVIQRXFHFIGABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride
• Synonyms: 1-(4-Ethyl-4H-1,2,4-triazol-3-yl)-N-methylmethanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071198
• PubChem SID: 162238133
• PubChem CID: 53398802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0063581
• LogD (pH = 7.4): -1.3324171
• Log P: -0.8936766
• Molar Refractivity: 41.4493 cm^3
• Polarizability: 15.076593 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H14Cl2N4

DETAILS

Sigma Aldrich - CBR00648

Other Notes
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Legal Information
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