3-{4-[2,6-bis(propan-2-yl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 230275
• Molecular Formular: C24H32N4O2S2
• Molecular Mass: 472.66648
• Monoisotopic Mass: 472.19666828
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1c(C(C)C)cccc1C(C)C
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1c(cccc1C(C)C)C(C)C)S)CC
• InChI: InChI=1S/C24H32N4O2S2/c1-7-27(8-2)32(29,30)19-12-9-11-18(15-19)23-25-26-24(31)28(23)22-20(16(3)4)13-10-14-21(22)17(5)6/h9-17H,7-8H2,1-6H3,(H,26,31)
• InChIKey: UEJUNSSHLTYPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2,6-bis(propan-2-yl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[4-(2,6-diisopropylphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
• Synonyms: 3-[4-(2,6-Diisopropyl-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03479135
• PubChem SID: 164286185
• PubChem CID: 2645662

CALCULATED PROPERTIES

• Acid pKa: 7.8007503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.329962
• LogD (pH = 7.4): 5.1915913
• Log P: 5.3321
• Molar Refractivity: 156.6374 cm^3
• Polarizability: 53.407303 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.839

Product Information

• Purity: 95%