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5-[(4-Benzyl-1(2H)-oxophthalazin-1(2H)-2-yl)methyl]-3-(piperidinylmethyl)-1-phenyl-1,3,4-triazol-2-thione

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5-[(4-Benzyl-1(2H)-oxophthalazin-1(2H)-2-yl)methyl]-3-(piperidinylmethyl)-1-phenyl-1,3,4-triazol-2-thione
SpectraBase Compound ID FXaXDp9bAJW
InChI InChI=1S/C30H30N6OS/c37-29-26-17-9-8-16-25(26)27(20-23-12-4-1-5-13-23)31-34(29)21-28-32-35(22-33-18-10-3-11-19-33)30(38)36(28)24-14-6-2-7-15-24/h1-2,4-9,12-17H,3,10-11,18-22H2
InChIKey LDNVTCFGPRBEHZ-UHFFFAOYSA-N
Mol Weight 522.67 g/mol
Molecular Formula C30H30N6OS
Exact Mass 522.220181 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LXHBos5fqm3
Name 5-[(4-Benzyl-1(2H)-oxophthalazin-1(2H)-2-yl)methyl]-3-(piperidinylmethyl)-1-phenyl-1,3,4-triazol-2-thione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 522.220180783 u
Formula C30H30N6OS
InChI InChI=1S/C30H30N6OS/c37-29-26-17-9-8-16-25(26)27(20-23-12-4-1-5-13-23)31-34(29)21-28-32-35(22-33-18-10-3-11-19-33)30(38)36(28)24-14-6-2-7-15-24/h1-2,4-9,12-17H,3,10-11,18-22H2
InChIKey LDNVTCFGPRBEHZ-UHFFFAOYSA-N
Molecular Weight 522.671 g/mol
SMILES C1(N(N=C(N1C=1C=CC=CC1)CN1N=C(CC2=CC=CC=C2)C=2C(C1=O)=CC=CC2)CN1CCCCC1)=S