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{{4-(alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylyl)-5-[(1-naphthyl)methyl]1,2,4-triazol-3-yl}thio}acetic acid

View entire compound with spectra: 2 NMR, and 1 FTIR

{{4-(alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylyl)-5-[(1-naphthyl)methyl]1,2,4-triazol-3-yl}thio}acetic acid
SpectraBase Compound ID F8SdRBFN2Lr
InChI InChI=1S/C23H15F6N3O2S/c24-22(25,26)15-9-16(23(27,28)29)11-17(10-15)32-19(30-31-21(32)35-12-20(33)34)8-14-6-3-5-13-4-1-2-7-18(13)14/h1-7,9-11H,8,12H2,(H,33,34)
InChIKey KDCFNTWJBWACKH-UHFFFAOYSA-N
Mol Weight 511.44 g/mol
Molecular Formula C23H15F6N3O2S
Exact Mass 511.078917 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I9VfCGK0ixC
Name {{4-(alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylyl)-5-[(1-naphthyl)methyl]1,2,4-triazol-3-yl}thio}acetic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 511.078916885 u
Formula C23H15F6N3O2S
InChI InChI=1S/C23H15F6N3O2S/c24-22(25,26)15-9-16(23(27,28)29)11-17(10-15)32-19(30-31-21(32)35-12-20(33)34)8-14-6-3-5-13-4-1-2-7-18(13)14/h1-7,9-11H,8,12H2,(H,33,34)
InChIKey KDCFNTWJBWACKH-UHFFFAOYSA-N
Molecular Weight 511.442 g/mol
SMILES OC(CSC1=NN=C(N1C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)CC=1C=CC=C2C=CC=CC12)=O