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methyl 4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-1H-tetraazol-1-yl}benzoate

View entire compound with spectra: 2 NMR

methyl 4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-1H-tetraazol-1-yl}benzoate
SpectraBase Compound ID 8pQXTtm57Ht
InChI InChI=1S/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23)
InChIKey DZXBIANYVWDBSF-UHFFFAOYSA-N
Mol Weight 369.4 g/mol
Molecular Formula C17H15N5O3S
Exact Mass 369.089561 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8amwKoba49E
Name Methyl 4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-1H-tetraazol-1-yl}benzoate
Comments Computed using HOSE algorithm
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Exact Mass 369.089560534 u
Formula C17H15N5O3S
InChI InChI=1S/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23)
InChIKey DZXBIANYVWDBSF-UHFFFAOYSA-N
Molecular Weight 369.399 g/mol
SMILES N(C(CSC=1N(N=NN1)C=1C=CC(C(=O)OC)=CC1)=O)C=1C=CC=CC1