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2-({5-[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-furylmethyl)acetamide

View entire compound with spectra: 2 NMR

2-({5-[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-furylmethyl)acetamide
SpectraBase Compound ID JuTLAvSGkbQ
InChI InChI=1S/C30H25N5O4S/c36-26(31-18-22-12-7-17-39-22)19-40-30-33-32-25(35(30)21-10-2-1-3-11-21)15-6-16-34-28(37)23-13-4-8-20-9-5-14-24(27(20)23)29(34)38/h1-5,7-14,17H,6,15-16,18-19H2,(H,31,36)
InChIKey WOTVOLXXCFCDIW-UHFFFAOYSA-N
Mol Weight 551.62 g/mol
Molecular Formula C30H25N5O4S
Exact Mass 551.162725 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4Dm6G0QrtCZ
Name 2-({5-[3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-furylmethyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 551.162725475 u
Formula C30H25N5O4S
InChI InChI=1S/C30H25N5O4S/c36-26(31-18-22-12-7-17-39-22)19-40-30-33-32-25(35(30)21-10-2-1-3-11-21)15-6-16-34-28(37)23-13-4-8-20-9-5-14-24(27(20)23)29(34)38/h1-5,7-14,17H,6,15-16,18-19H2,(H,31,36)
InChIKey WOTVOLXXCFCDIW-UHFFFAOYSA-N
Molecular Weight 551.621 g/mol
SMILES N(C(CSC=1N(C(=NN1)CCCN1C(C=2C=CC=C3C2C(C1=O)=CC=C3)=O)C1=CC=CC=C1)=O)CC=1OC=CC1