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4-Phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol, tms derivative

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4-Phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol, tms derivative
SpectraBase Compound ID J2YytDaXbuN
InChI InChI=1S/C20H25N3O3SSi/c1-24-16-12-14(13-17(25-2)18(16)26-3)19-21-22-20(27-28(4,5)6)23(19)15-10-8-7-9-11-15/h7-13H,1-6H3
InChIKey BNLIDLGLPCQINV-UHFFFAOYSA-N
Mol Weight 415.58 g/mol
Molecular Formula C20H25N3O3SSi
Exact Mass 415.138589 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L4WxIej34lc
Name 4-Phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol, tms derivative
Comments Computed using HOSE algorithm
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Exact Mass 415.138589383 u
Formula C20H25N3O3SSi
InChI InChI=1S/C20H25N3O3SSi/c1-24-16-12-14(13-17(25-2)18(16)26-3)19-21-22-20(27-28(4,5)6)23(19)15-10-8-7-9-11-15/h7-13H,1-6H3
InChIKey BNLIDLGLPCQINV-UHFFFAOYSA-N
Molecular Weight 415.583 g/mol
SMILES C1(=C(C=C(C=C1OC)C=1N(C(S[Si](C)(C)C)=NN1)C1=CC=CC=C1)OC)OC