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4H-1,2,4-Triazol-3-amine, 5-[[(4-nitrophenyl)methyl]thio]-
SpectraBase Compound ID KGmQIm2BHVe
InChI InChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKey DEJVQZGMBZKGIR-UHFFFAOYSA-N
Mol Weight 251.26 g/mol
Molecular Formula C9H9N5O2S
Exact Mass 251.047696 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IV060dDVo3J
Name 4H-1,2,4-Triazol-3-amine, 5-[[(4-nitrophenyl)methyl]thio]-
Alternate Name(s) 5-((4-Nitrobenzyl)thio)-4H-1,2,4-triazol-3-amine 5-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine 3-[(4-Nitrophenyl)methylthio]-1H-1,2,4-triazol-5-amine 3-[(4-Nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
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Formula C9H9N5O2S
InChI InChI=1S/C9H9N5O2S/c10-8-11-9(13-12-8)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKey DEJVQZGMBZKGIR-UHFFFAOYSA-N
Molecular Weight 251.264 g/mol
SMILES Nc1nnc(SCc2ccc(cc2)[N+]([O-])=O)[nH]1
SPLASH splash10-0udi-5390000000-fdec4adb184384ac18d6
Source of Spectrum JX-2015-1-695
Wiley ID 1721487