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

• ChemBase ID: 230304
• Molecular Formular: C17H18N4O3S2
• Molecular Mass: 390.47982
• Monoisotopic Mass: 390.08203246
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H18N4O3S2/c1-20(2)26(22,23)15-9-4-6-12(10-15)16-18-19-17(25)21(16)13-7-5-8-14(11-13)24-3/h4-11H,1-3H3,(H,19,25)
• InChIKey: WWBQTFCERBXKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476319
• PubChem SID: 164286214
• PubChem CID: 2346385

CALCULATED PROPERTIES

• Acid pKa: 7.5799994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0028722
• LogD (pH = 7.4): 1.7940918
• Log P: 2.0064
• Molar Refractivity: 125.2218 cm^3
• Polarizability: 41.34627 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%