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6-(4-Chlorophenyl)amino-2-(6-methyl-3-methylthio-5-oxo-4,5-dihydro-1,2,4-triazin-4-ylimino)-1-(4-chlorophenyl)-4-phenyl-1,2-dihydro-1,3,5-triazine

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

6-(4-Chlorophenyl)amino-2-(6-methyl-3-methylthio-5-oxo-4,5-dihydro-1,2,4-triazin-4-ylimino)-1-(4-chlorophenyl)-4-phenyl-1,2-dihydro-1,3,5-triazine
SpectraBase Compound ID Atg0su4x99G
InChI InChI=1S/C26H20Cl2N8OS/c1-16-23(37)36(26(38-2)33-32-16)34-25-31-22(17-6-4-3-5-7-17)30-24(29-20-12-8-18(27)9-13-20)35(25)21-14-10-19(28)11-15-21/h3-15H,1-2H3,(H,29,30,31,34)
InChIKey KSMBCEBPFBDOED-UHFFFAOYSA-N
Mol Weight 563.47 g/mol
Molecular Formula C26H20Cl2N8OS
Exact Mass 562.085784 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5yiR4xlraw6
Name 6-(4-Chlorophenyl)amino-2-(6-methyl-3-methylthio-5-oxo-4,5-dihydro-1,2,4-triazin-4-ylimino)-1-(4-chlorophenyl)-4-phenyl-1,2-dihydro-1,3,5-triazine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 562.085783869 u
Formula C26H20Cl2N8OS
InChI InChI=1S/C26H20Cl2N8OS/c1-16-23(37)36(26(38-2)33-32-16)34-25-31-22(17-6-4-3-5-7-17)30-24(29-20-12-8-18(27)9-13-20)35(25)21-14-10-19(28)11-15-21/h3-15H,1-2H3,(H,29,30,31,34)
InChIKey KSMBCEBPFBDOED-UHFFFAOYSA-N
Molecular Weight 563.467 g/mol
SMILES C1(=N\C(N(C(=N1)NC=1C=CC(=CC1)Cl)C=1C=CC(=CC1)Cl)=N\N1C(=NN=C(C1=O)C)SC)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.882753