For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

benzamide, N-[[5-[[2-[4,5-dihydro-5-(4-methoxyphenyl)-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl]-

View entire compound with spectra: 2 NMR

benzamide, N-[[5-[[2-[4,5-dihydro-5-(4-methoxyphenyl)-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl]-
SpectraBase Compound ID LE4RmMlMe7a
InChI InChI=1S/C32H27FN6O3S2/c1-42-25-15-9-21(10-16-25)27-18-26(28-8-5-17-43-28)37-39(27)30(40)20-44-32-36-35-29(38(32)24-13-11-23(33)12-14-24)19-34-31(41)22-6-3-2-4-7-22/h2-17,27H,18-20H2,1H3,(H,34,41)
InChIKey CMBGZYUCSUUSMV-UHFFFAOYSA-N
Mol Weight 626.7 g/mol
Molecular Formula C32H27FN6O3S2
Exact Mass 626.157009 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID G46iiBnmFJM
Name Benzamide, N-[[5-[[2-[4,5-dihydro-5-(4-methoxyphenyl)-3-(2-thienyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 626.157009261 u
Formula C32H27FN6O3S2
InChI InChI=1S/C32H27FN6O3S2/c1-42-25-15-9-21(10-16-25)27-18-26(28-8-5-17-43-28)37-39(27)30(40)20-44-32-36-35-29(38(32)24-13-11-23(33)12-14-24)19-34-31(41)22-6-3-2-4-7-22/h2-17,27H,18-20H2,1H3,(H,34,41)
InChIKey CMBGZYUCSUUSMV-UHFFFAOYSA-N
Molecular Weight 626.725 g/mol
SMILES N(C(=O)C=1C=CC=CC1)CC=1N(C(SCC(N2N=C(C=3SC=CC3)CC2C2=CC=C(C=C2)OC)=O)=NN1)C=1C=CC(=CC1)F