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2-(6-chloro-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

View entire compound with spectra: 2 NMR

2-(6-chloro-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
SpectraBase Compound ID D3UTIsRAXAd
InChI InChI=1S/C14H12ClN5O3/c1-6-9(15)12(23)20-13(16-6)17-14(18-20)19-10(21)7-4-2-3-5-8(7)11(19)22/h2-3,7-8H,4-5H2,1H3,(H,16,17,18)
InChIKey HISIUFGXGPIWQK-UHFFFAOYSA-N
Mol Weight 333.74 g/mol
Molecular Formula C14H12ClN5O3
Exact Mass 333.062867 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2sdBJaPDvEV
Name 2-(6-Chloro-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-A]pyrimidin-2-yl)-3A,4,7,7A-tetrahydro-1H-isoindole-1,3(2H)-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 333.062866963 u
Formula C14H12ClN5O3
InChI InChI=1S/C14H12ClN5O3/c1-6-9(15)12(23)20-13(16-6)17-14(18-20)19-10(21)7-4-2-3-5-8(7)11(19)22/h2-3,7-8H,4-5H2,1H3,(H,16,17,18)
InChIKey HISIUFGXGPIWQK-UHFFFAOYSA-N
Molecular Weight 333.735 g/mol
SMILES N1C(=C(C(N2C1=NC(=N2)N1C(C2CC=CCC2C1=O)=O)=O)Cl)C