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

• ChemBase ID: 230341
• Molecular Formular: C16H24N4O2S2
• Molecular Mass: 368.51736
• Monoisotopic Mass: 368.13406803
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(CC)C
• Canonical SMILES: CCC(n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(CC)CC)C
• InChI: InChI=1S/C16H24N4O2S2/c1-5-12(4)20-15(17-18-16(20)23)13-9-8-10-14(11-13)24(21,22)19(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,18,23)
• InChIKey: PIRFPQNMHVFINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-[4-(sec-butyl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: 3-(4-sec-Butyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03651677
• PubChem SID: 164286251
• PubChem CID: 3863897

CALCULATED PROPERTIES

• Acid pKa: 7.5752673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9795766
• LogD (pH = 7.4): 2.7716904
• Log P: 2.983132
• Molar Refractivity: 111.8503 cm^3
• Polarizability: 39.527348 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.466

Product Information

• Purity: 95%