3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

• ChemBase ID: 811087
• Molecular Formular: C4H9ClN4O
• Molecular Mass: 164.59346
• Monoisotopic Mass: 164.04648861
• SMILES: Cl.n1[nH]c(=O)[nH]c1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)[nH]1.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c1-5-2-3-6-4(9)8-7-3;/h5H,2H2,1H3,(H2,6,7,8,9);1H
• InChIKey: LQKALELIIHGVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
• IUPAC Traditional name: 5-[(methylamino)methyl]-2,4-dihydro-1,2,4-triazol-3-one hydrochloride
• Synonyms: 5-METHYLAMINOMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 5.991755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8102143
• LogD (pH = 7.4): -2.2186837
• Log P: -2.2449586
• Molar Refractivity: 31.2999 cm^3
• Polarizability: 12.043969 Å^3
• Polar Surface Area: 65.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%