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2H-1,2,3,4-Tetrazole-2-acetamide, N-(3-chloro-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]-
SpectraBase Compound ID 2dNkIPRkpGN
InChI InChI=1S/C16H10ClF4N5O/c17-12-7-11(5-6-13(12)18)22-14(27)8-26-24-15(23-25-26)9-1-3-10(4-2-9)16(19,20)21/h1-7H,8H2,(H,22,27)
InChIKey SYTAOGPIRHAPBN-UHFFFAOYSA-N
Mol Weight 399.74 g/mol
Molecular Formula C16H10ClF4N5O
Exact Mass 399.051 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8jMegMM4Cie
Name 2H-1,2,3,4-Tetrazole-2-acetamide, N-(3-chloro-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 399.051000313 u
Formula C16H10ClF4N5O
InChI InChI=1S/C16H10ClF4N5O/c17-12-7-11(5-6-13(12)18)22-14(27)8-26-24-15(23-25-26)9-1-3-10(4-2-9)16(19,20)21/h1-7H,8H2,(H,22,27)
InChIKey SYTAOGPIRHAPBN-UHFFFAOYSA-N
Molecular Weight 399.737 g/mol
SMILES C1=C(C=CC(C2=NN(N=N2)CC(NC2=CC=C(C(=C2)Cl)F)=O)=C1)C(F)(F)F