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3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole

View entire compound with spectra: 2 NMR

3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole
SpectraBase Compound ID 4VORuzvqjR8
InChI InChI=1S/C16H13ClFN3S/c1-21-15(11-6-3-2-4-7-11)19-20-16(21)22-10-12-13(17)8-5-9-14(12)18/h2-9H,10H2,1H3
InChIKey TVZZVOMVDSXALK-UHFFFAOYSA-N
Mol Weight 333.81 g/mol
Molecular Formula C16H13ClFN3S
Exact Mass 333.050274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LBrtGDfdUfi
Name 3-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
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Exact Mass 333.050274468 u
Formula C16H13ClFN3S
InChI InChI=1S/C16H13ClFN3S/c1-21-15(11-6-3-2-4-7-11)19-20-16(21)22-10-12-13(17)8-5-9-14(12)18/h2-9H,10H2,1H3
InChIKey TVZZVOMVDSXALK-UHFFFAOYSA-N
Molecular Weight 333.812 g/mol
SMILES C=1C=CC(C=2N(C(=NN2)SCC=2C(F)=CC=CC2Cl)C)=CC1