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

• ChemBase ID: 277400
• Molecular Formular: C5H12Cl2N4
• Molecular Mass: 199.08158
• Monoisotopic Mass: 198.04390176
• SMILES: n1c([nH]nc1C)CNC.Cl.Cl
• Canonical SMILES: CNCc1[nH]nc(n1)C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-4-7-5(3-6-2)9-8-4;;/h6H,3H2,1-2H3,(H,7,8,9);2*1H
• InChIKey: IICHSNDTYXNHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686435
• PubChem SID: 164333310
• PubChem CID: 53534828

CALCULATED PROPERTIES

• Acid pKa: 11.436097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2087302
• LogD (pH = 7.4): -0.5517533
• Log P: -0.1600198
• Molar Refractivity: 36.1189 cm^3
• Polarizability: 13.233147 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%