4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 3-nitrobenzoate

Systemtic Name: 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 3-nitrobenzoate Openeye Name: 4-[[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester IUPAC Name: 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid 4-[[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester Formula: C18H12N4O5S MolecularWeight: 396.37668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC#CCSC2=NN=C(O2)C3=CC=NC=C3

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC#CCSC2=NN=C(O2)C3=CC=NC=C3

InChI

InChI=1S/C18H12N4O5S/c23-17(14-4-3-5-15(12-14)22(24)25)26-10-1-2-11-28-18-21-20-16(27-18)13-6-8-19-9-7-13/h3-9,12H,10-11H2