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

• ChemBase ID: 24599
• Molecular Formular: C4H8N4O
• Molecular Mass: 128.13252
• Monoisotopic Mass: 128.0698109
• SMILES: [nH]1c(=O)[nH]nc1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H8N4O/c1-5-2-3-6-4(9)8-7-3/h5H,2H2,1H3,(H2,6,7,8,9)
• InChIKey: CGGFZXBCOXWUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(methylamino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[(Methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 660412-53-3
• MDL Number: MFCD20502416; MFCD07801010
• PubChem SID: 160987906
• PubChem CID: 5200355

CALCULATED PROPERTIES

• Acid pKa: 9.70079
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2772326
• LogD (pH = 7.4): -1.6476619
• Log P: -1.4402492
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false