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4-Butyl-3-benzylthio-.delta.(2)-1,2,4-triazolin-5-one

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

4-Butyl-3-benzylthio-.delta.(2)-1,2,4-triazolin-5-one
SpectraBase Compound ID CHYcGeoMW1N
InChI InChI=1S/C13H17N3OS/c1-2-3-9-16-12(17)14-15-13(16)18-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,17)
InChIKey UDCGQYQOVIFIPJ-UHFFFAOYSA-N
Mol Weight 263.36 g/mol
Molecular Formula C13H17N3OS
Exact Mass 263.109233 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 28uB6TKGs4A
Name 4-Butyl-3-benzylthio-.delta.(2)-1,2,4-triazolin-5-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 263.109233352 u
Formula C13H17N3OS
InChI InChI=1S/C13H17N3OS/c1-2-3-9-16-12(17)14-15-13(16)18-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,17)
InChIKey UDCGQYQOVIFIPJ-UHFFFAOYSA-N
SMILES C=1(N(C(NN1)=O)CCCC)SCC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930694