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

• ChemBase ID: 230320
• Molecular Formular: C19H28N4O2S2
• Molecular Mass: 408.58122
• Monoisotopic Mass: 408.16536816
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)C1CCCCCC1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C1CCCCCC1)S)CC
• InChI: InChI=1S/C19H28N4O2S2/c1-3-22(4-2)27(24,25)17-13-9-10-15(14-17)18-20-21-19(26)23(18)16-11-7-5-6-8-12-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: CGLNCAGLSDLENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651656
• PubChem SID: 164286230
• PubChem CID: 2363752

CALCULATED PROPERTIES

• Acid pKa: 7.655001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9280956
• LogD (pH = 7.4): 3.7480376
• Log P: 3.9310656
• Molar Refractivity: 123.7741 cm^3
• Polarizability: 44.32075 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.689

Product Information

• Purity: 95%