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4,4'-(BUTANE-1,4-DIYL)-BIS-[2-[[4-(4-FLUOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOLE-3-YL]-METHYL]-5-METHYL-2H-1,2,4-TRIAZOLE-3(4H)-ONE]

View entire compound with spectra: 1 NMR

4,4'-(BUTANE-1,4-DIYL)-BIS-[2-[[4-(4-FLUOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOLE-3-YL]-METHYL]-5-METHYL-2H-1,2,4-TRIAZOLE-3(4H)-ONE]
SpectraBase Compound ID FNdi3l2H7Lg
InChI InChI=1S/C28H28F2N12O2S2/c1-17-35-39(15-23-31-33-25(45)41(23)21-9-5-19(29)6-10-21)27(43)37(17)13-3-4-14-38-18(2)36-40(28(38)44)16-24-32-34-26(46)42(24)22-11-7-20(30)8-12-22/h5-12H,3-4,13-16H2,1-2H3,(H,33,45)(H,34,46)
InChIKey DZOMRKZIINPUCL-UHFFFAOYSA-N
Mol Weight 666.73 g/mol
Molecular Formula C28H28F2N12O2S2
Exact Mass 666.186767 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 47bcACg30LY
Name 4,4'-(BUTANE-1,4-DIYL)-BIS-[2-[[4-(4-FLUOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOLE-3-YL]-METHYL]-5-METHYL-2H-1,2,4-TRIAZOLE-3(4H)-ONE]
Compound Number 10A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C28H28F2N12O2S2
InChI InChI=1S/C28H28F2N12O2S2/c1-17-35-39(15-23-31-33-25(45)41(23)21-9-5-19(29)6-10-21)27(43)37(17)13-3-4-14-38-18(2)36-40(28(38)44)16-24-32-34-26(46)42(24)22-11-7-20(30)8-12-22/h5-12H,3-4,13-16H2,1-2H3,(H,33,45)(H,34,46)
InChIKey DZOMRKZIINPUCL-UHFFFAOYSA-N
Literature Reference Author E.DUGDU,Y.UNVER,D.UNLUER,K.SANCAK
Literature Reference Citation MOLECULES,19,2199(2014)
Literature Reference DOI 10.3390/molecules19022199
Molecular Weight 666.726 g/mol
Solvent DMSO-D6
Source File Reference UWBT14610