2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride

• ChemBase ID: 277109
• Molecular Formular: C7H16Cl2N4
• Molecular Mass: 227.13474
• Monoisotopic Mass: 226.07520189
• SMILES: c1(nnc([nH]1)C)C(N)C(C)C.Cl.Cl
• Canonical SMILES: CC(C(c1nnc([nH]1)C)N)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-4(2)6(8)7-9-5(3)10-11-7;;/h4,6H,8H2,1-3H3,(H,9,10,11);2*1H
• InChIKey: BOHAIKHWVITRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
• Synonyms: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD19686326
• PubChem SID: 164333019
• PubChem CID: 54594498

CALCULATED PROPERTIES

• Acid pKa: 10.307334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.963627
• LogD (pH = 7.4): -1.3314928
• Log P: -0.47107488
• Molar Refractivity: 44.9596 cm^3
• Polarizability: 16.917818 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.438

Product Information

• Purity: 95%