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4,4'-(BUTANE-1,4-DIYL)-BIS-[2-[[5-(4-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOLE-2-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-[[5-(4-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOLE-2-YL]-METHYL]-5-METHYL-2H-1,2,4-TRIAZOLE-3(4H)-ONE]
SpectraBase Compound ID HopnhWcbjFU
InChI InChI=1S/C28H28F2N12O2S2/c1-17-37-41(15-23-33-35-25(45-23)31-21-9-5-19(29)6-10-21)27(43)39(17)13-3-4-14-40-18(2)38-42(28(40)44)16-24-34-36-26(46-24)32-22-11-7-20(30)8-12-22/h5-12H,3-4,13-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKey JKBZTPUWUKNVEM-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 25TQdxLziY3
Name 4,4'-(BUTANE-1,4-DIYL)-BIS-[2-[[5-(4-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOLE-2-YL]-METHYL]-5-METHYL-2H-1,2,4-TRIAZOLE-3(4H)-ONE]
Compound Number 7A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C28H28F2N12O2S2
InChI InChI=1S/C28H28F2N12O2S2/c1-17-37-41(15-23-33-35-25(45-23)31-21-9-5-19(29)6-10-21)27(43)39(17)13-3-4-14-40-18(2)38-42(28(40)44)16-24-34-36-26(46-24)32-22-11-7-20(30)8-12-22/h5-12H,3-4,13-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKey JKBZTPUWUKNVEM-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 UWBT14604