(dimethyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase ID: 270987
• Molecular Formular: C5H12Cl2N4
• Molecular Mass: 199.08158
• Monoisotopic Mass: 198.04390176
• SMILES: n1(c(nnc1C)CN)C.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C)C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-4-7-8-5(3-6)9(4)2;;/h3,6H2,1-2H3;2*1H
• InChIKey: KAELDAFSYHVIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (dimethyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• Synonyms: (4,5-dimethyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD17977043
• PubChem SID: 164326897
• PubChem CID: 50988361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9235454
• LogD (pH = 7.4): -2.228855
• Log P: -1.5600002
• Molar Refractivity: 36.3668 cm^3
• Polarizability: 13.16542 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -1.86

Product Information

• Purity: 95%