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

• ChemBase ID: 271081
• Molecular Formular: C4H10Cl2N4
• Molecular Mass: 185.055
• Monoisotopic Mass: 184.0282517
• SMILES: n1c(n[nH]c1C)CN.Cl.Cl
• Canonical SMILES: NCc1n[nH]c(n1)C.Cl.Cl
• InChI: InChI=1S/C4H8N4.2ClH/c1-3-6-4(2-5)8-7-3;;/h2,5H2,1H3,(H,6,7,8);2*1H
• InChIKey: AGPDXAMGCAFJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08689655
• PubChem SID: 164326991
• PubChem CID: 50988321

CALCULATED PROPERTIES

• Acid pKa: 9.064679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6486979
• LogD (pH = 7.4): -0.99037355
• Log P: -0.7412902
• Molar Refractivity: 31.3443 cm^3
• Polarizability: 11.400421 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.06

Product Information

• Purity: 95%