3'-Ethyl-5-methyl-2-(p-bromophenyl)-5'-thioxo-[4,4'-bis(1,2,4)-triazol]-3(1'H,2H)-one

SpectraBase Compound ID	E5OeG4EUItm
InChI	InChI=1S/C13H13BrN6OS/c1-3-11-15-16-12(22)20(11)19-8(2)17-18(13(19)21)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,16,22)
InChIKey	HJFLYQULAQYSJH-UHFFFAOYSA-N Google Search
Mol Weight	381.25 g/mol
Molecular Formula	C13H13BrN6OS
Exact Mass	380.005493 g/mol

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SpectraBase Spectrum ID	ERff30XAKbh
Name	3'-Ethyl-5-methyl-2-(p-bromophenyl)-5'-thioxo-[4,4'-bis(1,2,4)-triazol]-3(1'H,2H)-one
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	380.005493236 u
Formula	C13H13BrN6OS
InChI	InChI=1S/C13H13BrN6OS/c1-3-11-15-16-12(22)20(11)19-8(2)17-18(13(19)21)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,16,22)
InChIKey	HJFLYQULAQYSJH-UHFFFAOYSA-N
Molecular Weight	381.252 g/mol
SMILES	C1(N(C(=NN1C1=CC=C(C=C1)Br)C)N1C(NN=C1CC)=S)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.843909