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4-Benzyl-2-[3-(2-cyanoethyl)-1-phenyl-2-thioxo-1,3,4-triiazol-5-yl)methyl]phthalazin-1(2H)-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

4-Benzyl-2-[3-(2-cyanoethyl)-1-phenyl-2-thioxo-1,3,4-triiazol-5-yl)methyl]phthalazin-1(2H)-one
SpectraBase Compound ID 7Ia3Ag3JTwS
InChI InChI=1S/C27H22N6OS/c28-16-9-17-31-27(35)33(21-12-5-2-6-13-21)25(30-31)19-32-26(34)23-15-8-7-14-22(23)24(29-32)18-20-10-3-1-4-11-20/h1-8,10-15H,9,17-19H2
InChIKey YHUKECJUZPFMMZ-UHFFFAOYSA-N
Mol Weight 478.57 g/mol
Molecular Formula C27H22N6OS
Exact Mass 478.157581 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ej1lQuQBFqN
Name 4-Benzyl-2-[3-(2-cyanoethyl)-1-phenyl-2-thioxo-1,3,4-triiazol-5-yl)methyl]phthalazin-1(2H)-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 478.157580525 u
Formula C27H22N6OS
InChI InChI=1S/C27H22N6OS/c28-16-9-17-31-27(35)33(21-12-5-2-6-13-21)25(30-31)19-32-26(34)23-15-8-7-14-22(23)24(29-32)18-20-10-3-1-4-11-20/h1-8,10-15H,9,17-19H2
InChIKey YHUKECJUZPFMMZ-UHFFFAOYSA-N
Molecular Weight 478.574 g/mol
SMILES C=1(N(C(N(N1)CCC#N)=S)C=1C=CC=CC1)CN1N=C(CC2=CC=CC=C2)C=2C(C1=O)=CC=CC2