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

• ChemBase ID: 143842
• Molecular Formular: C7H16Cl2N4
• Molecular Mass: 227.13474
• Monoisotopic Mass: 226.07520189
• SMILES: CCCn1cnnc1CNC.Cl.Cl
• Canonical SMILES: CCCn1cnnc1CNC.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-3-4-11-6-9-10-7(11)5-8-2;;/h6,8H,3-5H2,1-2H3;2*1H
• InChIKey: UKNNWSIIOMKECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18483405
• PubChem SID: 162238059
• PubChem CID: 47000734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4836187
• LogD (pH = 7.4): -0.8097449
• Log P: -0.37115416
• Molar Refractivity: 45.9733 cm^3
• Polarizability: 16.914698 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H16Cl2N4

DETAILS

Sigma Aldrich - CBR00649

Other Notes
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Legal Information
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