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4,4'-(HEXANE-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]

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4,4'-(HEXANE-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 5snQz29uK87
InChI InChI=1S/C30H32F2N12O2S2/c1-19-37-41(17-25-33-35-27(47)43(25)23-11-7-21(31)8-12-23)29(45)39(19)15-5-3-4-6-16-40-20(2)38-42(30(40)46)18-26-34-36-28(48)44(26)24-13-9-22(32)10-14-24/h7-14H,3-6,15-18H2,1-2H3,(H,35,47)(H,36,48)
InChIKey YJSOPUYROTVIAZ-UHFFFAOYSA-N
Mol Weight 694.8 g/mol
Molecular Formula C30H32F2N12O2S2
Exact Mass 694.218067 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8revD615sD4
Name 4,4'-(HEXANE-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 10B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C30H32F2N12O2S2
InChI InChI=1S/C30H32F2N12O2S2/c1-19-37-41(17-25-33-35-27(47)43(25)23-11-7-21(31)8-12-23)29(45)39(19)15-5-3-4-6-16-40-20(2)38-42(30(40)46)18-26-34-36-28(48)44(26)24-13-9-22(32)10-14-24/h7-14H,3-6,15-18H2,1-2H3,(H,35,47)(H,36,48)
InChIKey YJSOPUYROTVIAZ-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 694.780 g/mol
Solvent DMSO-D6
Source File Reference UWBT14611