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3-Acetyl-1-phenyl-1,4,5,6-tetrahydro-1-H-1,2,4-triazepin-7-one

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

3-Acetyl-1-phenyl-1,4,5,6-tetrahydro-1-H-1,2,4-triazepin-7-one
SpectraBase Compound ID 1BPMdJrY8HV
InChI InChI=1S/C12H13N3O2/c1-9(16)12-13-8-7-11(17)15(14-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey XKKFHFJXPHOFAU-UHFFFAOYSA-N
Mol Weight 231.25 g/mol
Molecular Formula C12H13N3O2
Exact Mass 231.100777 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9hjMegWuZmp
Name 3-Acetyl-1-phenyl-1,4,5,6-tetrahydro-1-H-1,2,4-triazepin-7-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 231.100776669 u
Formula C12H13N3O2
InChI InChI=1S/C12H13N3O2/c1-9(16)12-13-8-7-11(17)15(14-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey XKKFHFJXPHOFAU-UHFFFAOYSA-N
Molecular Weight 231.255 g/mol
SMILES C1(=NN(C(CCN1)=O)C1=CC=CC=C1)C(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.973116