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

• ChemBase ID: 576994
• Molecular Formular: C10H10Cl2N4O
• Molecular Mass: 273.1186
• Monoisotopic Mass: 272.02316632
• SMILES: n1(c2c(c(Cl)ccc2)Cl)c(=O)[nH]nc1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H10Cl2N4O/c1-13-5-8-14-15-10(17)16(8)7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3,(H,15,17)
• InChIKey: ATTTZHBLAUPCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1349917
• LogD (pH = 7.4): 1.547408
• Log P: 1.8263606
• Molar Refractivity: 65.5838 cm^3
• Polarizability: 25.432695 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.07
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3