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5-(2-chlorophenyl)-4-{[(E)-(4-fluorophenyl)methylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
SpectraBase Compound ID B2qdxMwRpFZ
InChI InChI=1S/C15H10ClFN4S/c16-13-4-2-1-3-12(13)14-19-20-15(22)21(14)18-9-10-5-7-11(17)8-6-10/h1-9H,(H,20,22)/b18-9+
InChIKey HRQLYGMWMGGZIH-GIJQJNRQSA-N
Mol Weight 332.78 g/mol
Molecular Formula C15H10ClFN4S
Exact Mass 332.029873 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ZZFt8Zx6z4
Name 5-(2-Chlorophenyl)-4-{[(E)-(4-fluorophenyl)methylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
Comments Computed using HOSE algorithm
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Exact Mass 332.029873375 u
Formula C15H10ClFN4S
InChI InChI=1S/C15H10ClFN4S/c16-13-4-2-1-3-12(13)14-19-20-15(22)21(14)18-9-10-5-7-11(17)8-6-10/h1-9H,(H,20,22)/b18-9+
InChIKey HRQLYGMWMGGZIH-GIJQJNRQSA-N
Molecular Weight 332.784 g/mol
SMILES SC=1N(C(=NN1)C1=C(Cl)C=CC=C1)\N=C\C1=CC=C(C=C1)F