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

• ChemBase ID: 857773
• Molecular Formular: C11H13BrN4O3S
• Molecular Mass: 361.21492
• Monoisotopic Mass: 359.9891733
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H13BrN4O3S/c1-15(20(2,18)19)7-10-13-14-11(17)16(10)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,14,17)
• InChIKey: LSEMEOBSIBVHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.98983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70383036
• LogD (pH = 7.4): 0.69377285
• Log P: 0.70396036
• Molar Refractivity: 76.7639 cm^3
• Polarizability: 30.218319 Å^3
• Polar Surface Area: 82.08 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: 1.12
• LOG S: -2.79
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3