N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide

• ChemBase ID: 467536
• Molecular Formular: C12H14Cl2N4O3S
• Molecular Mass: 365.23556
• Monoisotopic Mass: 364.01636669
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H14Cl2N4O3S/c1-17(22(2,20)21)7-11-15-16-12(19)18(11)6-8-3-4-9(13)5-10(8)14/h3-5H,6-7H2,1-2H3,(H,16,19)
• InChIKey: SIRJTIKCIVSJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-({4-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• Synonyms: N-{[4-(2,4-dichlorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2097628
• LogD (pH = 7.4): 1.2059451
• Log P: 1.2098118
• Molar Refractivity: 83.5857 cm^3
• Polarizability: 32.995796 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 4