3-(chloromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 246341
• Molecular Formular: C4H6ClN3O
• Molecular Mass: 147.56294
• Monoisotopic Mass: 147.01993951
• SMILES: [nH]1c(=O)n(nc1CCl)C
• Canonical SMILES: Cn1nc([nH]c1=O)CCl
• InChI: InChI=1S/C4H6ClN3O/c1-8-4(9)6-3(2-5)7-8/h2H2,1H3,(H,6,7,9)
• InChIKey: IFLSUFKQXHMHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302251
• PubChem CID: 71757961

CALCULATED PROPERTIES

• Acid pKa: 9.587719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20112865
• LogD (pH = 7.4): 0.19856364
• Log P: 0.20116146
• Molar Refractivity: 32.8155 cm^3
• Polarizability: 12.446214 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.568

Product Information

• Purity: 95%