3-[3-(2-ethoxyethyl)-5-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 441003
• Molecular Formular: C13H17FN4O3S
• Molecular Mass: 328.3624832
• Monoisotopic Mass: 328.10053964
• SMILES: n1(c(nc(n1)CCOCC)C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCOCCc1nn(c(n1)C)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H17FN4O3S/c1-3-21-7-6-13-16-9(2)18(17-13)12-8-10(22(15,19)20)4-5-11(12)14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,19,20)
• InChIKey: USFHZWQBTLWEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-ethoxyethyl)-5-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[3-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• Synonyms: 3-[3-(2-ethoxyethyl)-5-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.751426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1727865
• LogD (pH = 7.4): 1.1713126
• Log P: 1.1730788
• Molar Refractivity: 80.9346 cm^3
• Polarizability: 31.323204 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.28
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6