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3-({[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoic acid

View entire compound with spectra: 2 NMR

3-({[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoic acid
SpectraBase Compound ID 9DQcHcKPlns
InChI InChI=1S/C16H13N5O3S/c22-14(17-12-6-4-5-11(9-12)15(23)24)10-25-16-18-19-20-21(16)13-7-2-1-3-8-13/h1-9H,10H2,(H,17,22)(H,23,24)
InChIKey FUVUGZTUTPQKEQ-UHFFFAOYSA-N
Mol Weight 355.37 g/mol
Molecular Formula C16H13N5O3S
Exact Mass 355.07391 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1zc7jnefUQb
Name 3-({[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 355.073910470 u
Formula C16H13N5O3S
InChI InChI=1S/C16H13N5O3S/c22-14(17-12-6-4-5-11(9-12)15(23)24)10-25-16-18-19-20-21(16)13-7-2-1-3-8-13/h1-9H,10H2,(H,17,22)(H,23,24)
InChIKey FUVUGZTUTPQKEQ-UHFFFAOYSA-N
Molecular Weight 355.372 g/mol
SMILES N(C(CSC=1N(N=NN1)C=1C=CC=CC1)=O)C=1C=C(C(=O)O)C=CC1