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4-(4-butylphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

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4-(4-butylphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
SpectraBase Compound ID FRVSqHdvMd4
InChI InChI=1S/C21H25N3O3S/c1-5-6-7-14-8-10-16(11-9-14)24-20(22-23-21(24)28)15-12-17(25-2)19(27-4)18(13-15)26-3/h8-13H,5-7H2,1-4H3,(H,23,28)
InChIKey BCLZNZHBGMNTSH-UHFFFAOYSA-N
Mol Weight 399.51 g/mol
Molecular Formula C21H25N3O3S
Exact Mass 399.161663 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2soNVQCJkvT
Name 4-(4-Butylphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Comments Computed using HOSE algorithm
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Exact Mass 399.161662848 u
Formula C21H25N3O3S
InChI InChI=1S/C21H25N3O3S/c1-5-6-7-14-8-10-16(11-9-14)24-20(22-23-21(24)28)15-12-17(25-2)19(27-4)18(13-15)26-3/h8-13H,5-7H2,1-4H3,(H,23,28)
InChIKey BCLZNZHBGMNTSH-UHFFFAOYSA-N
Molecular Weight 399.509 g/mol
SMILES SC=1N(C(=NN1)C=1C=C(OC)C(=C(C1)OC)OC)C1=CC=C(C=C1)CCCC