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3-(benzylsulfanyl)-5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole

View entire compound with spectra: 2 NMR

3-(benzylsulfanyl)-5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole
SpectraBase Compound ID LnqAH2Pk3Ou
InChI InChI=1S/C22H18ClN3OS/c23-18-11-13-20(14-12-18)27-15-21-24-25-22(26(21)19-9-5-2-6-10-19)28-16-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKey NCRRLTKBJSBCAX-UHFFFAOYSA-N
Mol Weight 407.92 g/mol
Molecular Formula C22H18ClN3OS
Exact Mass 407.085911 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 755Bo5YpU10
Name 3-(Benzylsulfanyl)-5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
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Exact Mass 407.085911085 u
Formula C22H18ClN3OS
InChI InChI=1S/C22H18ClN3OS/c23-18-11-13-20(14-12-18)27-15-21-24-25-22(26(21)19-9-5-2-6-10-19)28-16-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKey NCRRLTKBJSBCAX-UHFFFAOYSA-N
Molecular Weight 407.919 g/mol
SMILES C1=CC=C(CSC=2N(C(=NN2)COC2=CC=C(C=C2)Cl)C=2C=CC=CC2)C=C1