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methyl 4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate

View entire compound with spectra: 2 NMR

methyl 4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
SpectraBase Compound ID 8cRlZRVqPN0
InChI InChI=1S/C21H17N3O3S/c1-26-20(25)16-11-9-15(10-12-16)14-28-21-23-22-19(18-8-5-13-27-18)24(21)17-6-3-2-4-7-17/h2-13H,14H2,1H3
InChIKey NWFJQNHXVXVASS-UHFFFAOYSA-N
Mol Weight 391.45 g/mol
Molecular Formula C21H17N3O3S
Exact Mass 391.099063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Kg3cZLXITwf
Name Methyl 4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 391.099062590 u
Formula C21H17N3O3S
InChI InChI=1S/C21H17N3O3S/c1-26-20(25)16-11-9-15(10-12-16)14-28-21-23-22-19(18-8-5-13-27-18)24(21)17-6-3-2-4-7-17/h2-13H,14H2,1H3
InChIKey NWFJQNHXVXVASS-UHFFFAOYSA-N
Molecular Weight 391.445 g/mol
SMILES C=1(N(C(=NN1)SCC=1C=CC(C(=O)OC)=CC1)C1=CC=CC=C1)C=1OC=CC1