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5-(2-chlorophenyl)-4-{[(E)-(5-methyl-2-furyl)methylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
SpectraBase Compound ID KDIUGMpFTJX
InChI InChI=1S/C14H11ClN4OS/c1-9-6-7-10(20-9)8-16-19-13(17-18-14(19)21)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey VLXWCASCVKMQMO-LZYBPNLTSA-N
Mol Weight 318.78 g/mol
Molecular Formula C14H11ClN4OS
Exact Mass 318.03421 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BMDkeeupF5Q
Name 5-(2-Chlorophenyl)-4-{[(E)-(5-methyl-2-furyl)methylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
Comments Computed using HOSE algorithm
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Exact Mass 318.034209863 u
Formula C14H11ClN4OS
InChI InChI=1S/C14H11ClN4OS/c1-9-6-7-10(20-9)8-16-19-13(17-18-14(19)21)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey VLXWCASCVKMQMO-LZYBPNLTSA-N
Molecular Weight 318.782 g/mol
SMILES SC=1N(C(=NN1)C1=C(Cl)C=CC=C1)\N=C\C=1OC(C)=CC1