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

• ChemBase ID: 593443
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: n1n(c(nc1C1CCCC1)CSC)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CSCc1nc(nn1c1ccc(cc1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C15H20N4O2S2/c1-22-10-14-17-15(11-4-2-3-5-11)18-19(14)12-6-8-13(9-7-12)23(16,20)21/h6-9,11H,2-5,10H2,1H3,(H2,16,20,21)
• InChIKey: LCICXQZFOYQHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8224971
• LogD (pH = 7.4): 2.8223014
• Log P: 2.8225138
• Molar Refractivity: 93.8982 cm^3
• Polarizability: 36.95066 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.55
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5