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4-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol

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4-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
SpectraBase Compound ID A1PtVBQNKWA
InChI InChI=1S/C22H20N6OS/c30-22-27-26-21(20-18-7-4-8-19(18)24-25-20)28(22)23-13-15-9-11-17(12-10-15)29-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H,24,25)(H,27,30)/b23-13+
InChIKey IFJBDJDTCSUQGT-YDZHTSKRSA-N
Mol Weight 416.5 g/mol
Molecular Formula C22H20N6OS
Exact Mass 416.14193 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8oWcORQUY3R
Name 4-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-5-(1,4,5,6-tetrahydrocyclopenta[C]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.141930461 u
Formula C22H20N6OS
InChI InChI=1S/C22H20N6OS/c30-22-27-26-21(20-18-7-4-8-19(18)24-25-20)28(22)23-13-15-9-11-17(12-10-15)29-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H,24,25)(H,27,30)/b23-13+
InChIKey IFJBDJDTCSUQGT-YDZHTSKRSA-N
Molecular Weight 416.503 g/mol
SMILES SC=1N(C(C2=NNC3=C2CCC3)=NN1)\N=C\C=1C=CC(OCC=2C=CC=CC2)=CC1