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4-allyl-3-[(4-bromobenzyl)sulfanyl]-5-(3-methoxyphenyl)-4H-1,2,4-triazole

View entire compound with spectra: 2 NMR

4-allyl-3-[(4-bromobenzyl)sulfanyl]-5-(3-methoxyphenyl)-4H-1,2,4-triazole
SpectraBase Compound ID 79OSocm1gOQ
InChI InChI=1S/C19H18BrN3OS/c1-3-11-23-18(15-5-4-6-17(12-15)24-2)21-22-19(23)25-13-14-7-9-16(20)10-8-14/h3-10,12H,1,11,13H2,2H3
InChIKey ZKDNTNLPDGZNJD-UHFFFAOYSA-N
Mol Weight 416.34 g/mol
Molecular Formula C19H18BrN3OS
Exact Mass 415.035396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L2OBz1xsliC
Name 4-Allyl-3-[(4-bromobenzyl)sulfanyl]-5-(3-methoxyphenyl)-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 415.035396385 u
Formula C19H18BrN3OS
InChI InChI=1S/C19H18BrN3OS/c1-3-11-23-18(15-5-4-6-17(12-15)24-2)21-22-19(23)25-13-14-7-9-16(20)10-8-14/h3-10,12H,1,11,13H2,2H3
InChIKey ZKDNTNLPDGZNJD-UHFFFAOYSA-N
Molecular Weight 416.337 g/mol
SMILES COC1=CC(C=2N(C(=NN2)SCC=2C=CC(=CC2)Br)CC=C)=CC=C1