4-[3-(2-methoxyethyl)-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 506658
• Molecular Formular: C14H15N5O3S2
• Molecular Mass: 365.4306
• Monoisotopic Mass: 365.06163137
• SMILES: c1(n(nc(n1)CCOC)c1ccc(S(=O)(=O)N)cc1)c1ncsc1
• Canonical SMILES: COCCc1nn(c(n1)c1cscn1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H15N5O3S2/c1-22-7-6-13-17-14(12-8-23-9-16-12)19(18-13)10-2-4-11(5-3-10)24(15,20)21/h2-5,8-9H,6-7H2,1H3,(H2,15,20,21)
• InChIKey: OLLRXVNUYTWDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methoxyethyl)-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-methoxyethyl)-5-(1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• Synonyms: 4-[3-(2-methoxyethyl)-5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.651894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4610757
• LogD (pH = 7.4): 1.4608668
• Log P: 1.4610891
• Molar Refractivity: 101.4669 cm^3
• Polarizability: 36.059868 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 6