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2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

View entire compound with spectra: 2 NMR

2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
SpectraBase Compound ID BVpuRtiyDWh
InChI InChI=1S/C22H25FN4OS/c1-5-27-20(15-6-8-16(9-7-15)22(2,3)4)25-26-21(27)29-14-19(28)24-18-12-10-17(23)11-13-18/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKey KKIPCBGWVJKFOM-UHFFFAOYSA-N
Mol Weight 412.53 g/mol
Molecular Formula C22H25FN4OS
Exact Mass 412.173311 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DbMLpum1GJz
Name 2-{[5-(4-Tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.173310777 u
Formula C22H25FN4OS
InChI InChI=1S/C22H25FN4OS/c1-5-27-20(15-6-8-16(9-7-15)22(2,3)4)25-26-21(27)29-14-19(28)24-18-12-10-17(23)11-13-18/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKey KKIPCBGWVJKFOM-UHFFFAOYSA-N
Molecular Weight 412.527 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)CC)=O)C=1C=CC(=CC1)F