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

Systemtic Name: 3-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid Openeye Name: 3-[[2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-nitro-benzoic acid CAS Name: 3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]-5-nitrobenzoic acid IUPAC Name: 3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid Traditional Name: 3-[[2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]-5-nitro-benzoic acid Formula: C17H14N6O5S MolecularWeight: 414.39526

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C3=CC=NC=C3

Isomeric SMILES

CN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C3=CC=NC=C3

InChI

InChI=1S/C17H14N6O5S/c1-22-15(10-2-4-18-5-3-10)20-21-17(22)29-9-14(24)19-12-6-11(16(25)26)7-13(8-12)23(27)28/h2-8H,9H2,1H3,(H,19,24)(H,25,26)