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

• ChemBase ID: 231849
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: S(=O)(=O)(c1cc(c2n(c(nn2)S)CC=C)ccc1)N(CC)CC
• Canonical SMILES: C=CCn1c(S)nnc1c1cccc(c1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C15H20N4O2S2/c1-4-10-19-14(16-17-15(19)22)12-8-7-9-13(11-12)23(20,21)18(5-2)6-3/h4,7-9,11H,1,5-6,10H2,2-3H3,(H,17,22)
• InChIKey: DMKAAAKHYCOXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: 3-(4-Allyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04610440
• PubChem SID: 164287759
• PubChem CID: 2453561

CALCULATED PROPERTIES

• Acid pKa: 7.497037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4142349
• LogD (pH = 7.4): 2.1760857
• Log P: 2.4184763
• Molar Refractivity: 107.3216 cm^3
• Polarizability: 37.523895 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%