3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 230264
• Molecular Formular: C19H22N4O2S2
• Molecular Mass: 402.53358
• Monoisotopic Mass: 402.11841796
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)Cc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1Cc1ccccc1)S)CC
• InChI: InChI=1S/C19H22N4O2S2/c1-3-22(4-2)27(24,25)17-12-8-11-16(13-17)18-20-21-19(26)23(18)14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,21,26)
• InChIKey: WMPUWDFLFMCTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-benzyl-5-sulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965269
• PubChem SID: 164286174
• PubChem CID: 2346923

CALCULATED PROPERTIES

• Acid pKa: 7.580702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.408189
• LogD (pH = 7.4): 3.2022943
• Log P: 3.4116995
• Molar Refractivity: 122.7715 cm^3
• Polarizability: 43.59144 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%