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

• ChemBase ID: 143939
• Molecular Formular: C7H16Cl2N4
• Molecular Mass: 227.13474
• Monoisotopic Mass: 226.07520189
• SMILES: CCCn1cnnc1C(C)N.Cl.Cl
• Canonical SMILES: CCCn1cnnc1C(N)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-3-4-11-5-9-10-7(11)6(2)8;;/h5-6H,3-4,8H2,1-2H3;2*1H
• InChIKey: FOUIXVIFXXONEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13186211
• PubChem SID: 162238156
• PubChem CID: 47000737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7395692
• LogD (pH = 7.4): -1.0585916
• Log P: -0.23497032
• Molar Refractivity: 45.6926 cm^3
• Polarizability: 16.914505 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H16Cl2N4

DETAILS

Sigma Aldrich - CBR00650

Other Notes
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Legal Information
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