N,N-diethyl-3-[5-sulfanyl-4-(2,4,4-trimethylpentan-2-yl)-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase ID: 230327
• Molecular Formular: C20H32N4O2S2
• Molecular Mass: 424.62368
• Monoisotopic Mass: 424.19666828
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(CC(C)(C)C)(C)C
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C(CC(C)(C)C)(C)C)S)CC
• InChI: InChI=1S/C20H32N4O2S2/c1-8-23(9-2)28(25,26)16-12-10-11-15(13-16)17-21-22-18(27)24(17)20(6,7)14-19(3,4)5/h10-13H,8-9,14H2,1-7H3,(H,22,27)
• InChIKey: UKUXVDIRKVQYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-[5-sulfanyl-4-(2,4,4-trimethylpentan-2-yl)-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-[5-sulfanyl-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: N,N-Diethyl-3-[5-mercapto-4-(1,1,3,3-tetramethyl-butyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD03483857
• PubChem SID: 164286237
• PubChem CID: 2363242

CALCULATED PROPERTIES

• Acid pKa: 7.7480755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.292936
• LogD (pH = 7.4): 4.141616
• Log P: 4.2953434
• Molar Refractivity: 130.1132 cm^3
• Polarizability: 46.8883 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.192

Product Information

• Purity: 95%