3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 230242
• Molecular Formular: C18H20N4O4S2
• Molecular Mass: 420.5058
• Monoisotopic Mass: 420.09259714
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C)OC
• InChI: InChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27)
• InChIKey: JDGNCHYJHMZICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-[4-(2,5-Dimethoxy-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03476338
• PubChem SID: 164286152
• PubChem CID: 2346403

CALCULATED PROPERTIES

• Acid pKa: 7.5320725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7497674
• LogD (pH = 7.4): 1.5226082
• Log P: 1.7537
• Molar Refractivity: 131.685 cm^3
• Polarizability: 43.878407 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%