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N-[4-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide

View entire compound with spectra: 2 NMR, and 1 MS (GC)

N-[4-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
SpectraBase Compound ID 6uyIneT5I4K
InChI InChI=1S/C20H20FN5O2S/c1-25(2)17(27)12-29-20-24-23-18(26(20)3)13-8-10-14(11-9-13)22-19(28)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3,(H,22,28)
InChIKey PTFDOPYPHOQVNA-UHFFFAOYSA-N
Mol Weight 413.47 g/mol
Molecular Formula C20H20FN5O2S
Exact Mass 413.132174 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GUSZzF6jzKc
Name N-[4-(5-{[2-(Dimethylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 413.132174239 u
Formula C20H20FN5O2S
InChI InChI=1S/C20H20FN5O2S/c1-25(2)17(27)12-29-20-24-23-18(26(20)3)13-8-10-14(11-9-13)22-19(28)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3,(H,22,28)
InChIKey PTFDOPYPHOQVNA-UHFFFAOYSA-N
Molecular Weight 413.471 g/mol
SMILES C1=CC=C(C(NC2=CC=C(C=3N(C(=NN3)SCC(N(C)C)=O)C)C=C2)=O)C(F)=C1