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

• ChemBase ID: 230289
• Molecular Formular: C14H20N4O4S2
• Molecular Mass: 372.463
• Monoisotopic Mass: 372.09259714
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)CC(OC)OC
• Canonical SMILES: COC(Cn1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C)OC
• InChI: InChI=1S/C14H20N4O4S2/c1-17(2)24(19,20)11-7-5-6-10(8-11)13-15-16-14(23)18(13)9-12(21-3)22-4/h5-8,12H,9H2,1-4H3,(H,16,23)
• InChIKey: XRJMUPRFQUGPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,2-dimethoxyethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[4-(2,2-dimethoxyethyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-[4-(2,2-Dimethoxy-ethyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03479987
• PubChem SID: 164286199
• PubChem CID: 2356946

CALCULATED PROPERTIES

• Acid pKa: 7.576333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2019923
• LogD (pH = 7.4): 0.9944966
• Log P: 1.2055376
• Molar Refractivity: 105.4863 cm^3
• Polarizability: 37.289425 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%