3-nitro-5-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 3-nitro-5-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-nitro-5-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid CAS Name: 3-nitro-5-[[1-oxo-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 3-nitro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-nitro-5-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid Formula: C16H12N6O5S MolecularWeight: 400.36868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=CC=C1C2=NC(=NN2)SCC(=O)NC3=CC(=CC(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CN=CC=C1C2=NC(=NN2)SCC(=O)NC3=CC(=CC(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H12N6O5S/c23-13(18-11-5-10(15(24)25)6-12(7-11)22(26)27)8-28-16-19-14(20-21-16)9-1-3-17-4-2-9/h1-7H,8H2,(H,18,23)(H,24,25)(H,19,20,21)