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

• ChemBase ID: 549675
• Molecular Formular: C14H12Cl2N4O2
• Molecular Mass: 339.17668
• Monoisotopic Mass: 338.033731
• SMILES: c1(n(c(=O)[nH]n1)Cc1c(cc(cc1)Cl)Cl)c1c(nc(o1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1c1oc(nc1C)C
• InChI: InChI=1S/C14H12Cl2N4O2/c1-7-12(22-8(2)17-7)13-18-19-14(21)20(13)6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H,19,21)
• InChIKey: DOSQYJKZGKGFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.585804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.566849
• LogD (pH = 7.4): 2.5642726
• Log P: 2.566882
• Molar Refractivity: 82.5741 cm^3
• Polarizability: 31.1875 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.41
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3