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ANHYDRO-3-MERCAPTO-1-METHYL-4(PARA-FLUORO-PHENYL)-5-(3',5'-DIAMINO-6'-CHLORO-2'-PYRAZINYL)-1,2,4-TRIAZOLIUM-HYDROXIDE

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ANHYDRO-3-MERCAPTO-1-METHYL-4(PARA-FLUORO-PHENYL)-5-(3',5'-DIAMINO-6'-CHLORO-2'-PYRAZINYL)-1,2,4-TRIAZOLIUM-HYDROXIDE
SpectraBase Compound ID ETBSO0h2xv2
InChI InChI=1S/C13H11ClFN7S/c1-21-12(8-10(16)19-11(17)9(14)18-8)22(13(23)20-21)7-4-2-6(15)3-5-7/h2-5H,1H3,(H4,16,17,19,20,23)
InChIKey IUBCKOBLOLCFFQ-UHFFFAOYSA-N
Mol Weight 351.79 g/mol
Molecular Formula C13H11ClFN7S
Exact Mass 351.04692 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C0lbmt1jbWp
Name 5-(3,5-Diamino-6-chloro-2-pyrazinyl)-1-methyl-4-(4-fluoro-phenyl)-1,2,4-triazol-3-thiol
CAS Registry Number 79998-14-4
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C13H11ClFN7S
InChI InChI=1S/C13H11ClFN7S/c1-21-12(8-10(16)19-11(17)9(14)18-8)22(13(23)20-21)7-4-2-6(15)3-5-7/h2-5H,1H3,(H4,16,17,19,20,23)
InChIKey IUBCKOBLOLCFFQ-UHFFFAOYSA-N
Instrument Name Jeol FX-60
Literature Reference G.M. Shutske, M.N. Agnew, J. Heterocycl. Chem. 18, 1025 (1981).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent DMSO-D6