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5-(3-methylphenyl)-4-{[(E,2E)-3-phenyl-2-propenylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
SpectraBase Compound ID FtS6EGiGGTR
InChI InChI=1S/C18H16N4S/c1-14-7-5-11-16(13-14)17-20-21-18(23)22(17)19-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,21,23)/b10-6+,19-12+
InChIKey DFPWXJAVFNUMOQ-ATFGCDJJSA-N
Mol Weight 320.41 g/mol
Molecular Formula C18H16N4S
Exact Mass 320.109568 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4SaxcEhsdWa
Name 5-(3-Methylphenyl)-4-{[(E,2E)-3-phenyl-2-propenylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
Comments Computed using HOSE algorithm
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Exact Mass 320.109567705 u
Formula C18H16N4S
InChI InChI=1S/C18H16N4S/c1-14-7-5-11-16(13-14)17-20-21-18(23)22(17)19-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,21,23)/b10-6+,19-12+
InChIKey DFPWXJAVFNUMOQ-ATFGCDJJSA-N
SMILES SC=1N(C(=NN1)C1=CC(C)=CC=C1)\N=C\C=C\C=1C=CC=CC1