4-{3-methyl-5-[(methylamino)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase ID: 739388
• Molecular Formular: C11H15N5O2S
• Molecular Mass: 281.3341
• Monoisotopic Mass: 281.09464575
• SMILES: n1(c(nc(n1)C)CNC)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CNCc1nc(nn1c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C11H15N5O2S/c1-8-14-11(7-13-2)16(15-8)9-3-5-10(6-4-9)19(12,17)18/h3-6,13H,7H2,1-2H3,(H2,12,17,18)
• InChIKey: AQCOMZQKZTYWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methyl-5-[(methylamino)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{3-methyl-5-[(methylamino)methyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• Synonyms: 4-{3-methyl-5-[(methylamino)methyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9761165
• LogD (pH = 7.4): -0.27830622
• Log P: 0.19752115
• Molar Refractivity: 72.9511 cm^3
• Polarizability: 28.789394 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: 0.24
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 4