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

• ChemBase ID: 55349
• Molecular Formular: C3H7ClN4
• Molecular Mass: 134.56748
• Monoisotopic Mass: 134.03592392
• SMILES: n1cn(c(n1)C)N.Cl
• Canonical SMILES: Nn1cnnc1C.Cl
• InChI: InChI=1S/C3H6N4.ClH/c1-3-6-5-2-7(3)4;/h2H,4H2,1H3;1H
• InChIKey: XYFLJRJMQDKZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4H-1,2,4-triazol-4-amine hydrochloride
• IUPAC Traditional name: 3-methyl-1,2,4-triazol-4-amine hydrochloride
• Synonyms: 3-Methyl-4H-1,2,4-triazol-4-amine hydrochloride

Database IDs

• CAS Number: 26601-17-2
• MDL Number: MFCD16039354
• PubChem SID: 162060112
• PubChem CID: 12225475

CALCULATED PROPERTIES

• Log P: -1.9482101
• Molar Refractivity: 29.5645 cm^3
• Polarizability: 9.212104 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.948484
• LogD (pH = 7.4): -1.9482136

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false