1-methyl-1H-1,2,4-triazol-3-amine dihydrochloride

• ChemBase ID: 17989
• Molecular Formular: C3H8Cl2N4
• Molecular Mass: 171.02842
• Monoisotopic Mass: 170.01260164
• SMILES: n1c(nn(c1)C)N.Cl.Cl
• Canonical SMILES: Nc1ncn(n1)C.Cl.Cl
• InChI: InChI=1S/C3H6N4.2ClH/c1-7-2-5-3(4)6-7;;/h2H,1H3,(H2,4,6);2*1H
• InChIKey: TUHSACJUFKEVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,4-triazol-3-amine dihydrochloride
• IUPAC Traditional name: 1-methyl-1,2,4-triazol-3-amine dihydrochloride
• Synonyms: 1-Methyl-1H-[1,2,4]triazol-3-ylamine dihydrochloride

Database IDs

• CAS Number: 49607-51-4
• MDL Number: MFCD12405025
• PubChem SID: 160981296
• PubChem CID: 46735533

CALCULATED PROPERTIES

• Acid pKa: 15.393488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4358126
• LogD (pH = 7.4): -0.43555698
• Log P: -0.4355537
• Molar Refractivity: 38.7819 cm^3
• Polarizability: 9.204008 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false