4-nitro-2-[[3-phenyl-4-(pyridin-4-ylcarbonylamino)-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid

Systemtic Name: 4-nitro-2-[[3-phenyl-4-(pyridin-4-ylcarbonylamino)-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid Openeye Name: 4-nitro-2-[[3-phenyl-4-(pyridine-4-carbonylamino)-5-thioxo-1,2,4-triazol-1-yl]methylamino]benzoic acid CAS Name: 4-nitro-2-[[4-[[oxo(pyridin-4-yl)methyl]amino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid IUPAC Name: 4-nitro-2-[[3-phenyl-4-(pyridine-4-carbonylamino)-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid Traditional Name: 2-[(4-isonicotinamido-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methylamino]-4-nitro-benzoic acid Formula: C22H17N7O5S MolecularWeight: 491.47928

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NN(C(=S)N2NC(=O)C3=CC=NC=C3)CNC4=C(C=CC(=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C(=S)N2NC(=O)C3=CC=NC=C3)CNC4=C(C=CC(=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H17N7O5S/c30-20(15-8-10-23-11-9-15)26-28-19(14-4-2-1-3-5-14)25-27(22(28)35)13-24-18-12-16(29(33)34)6-7-17(18)21(31)32/h1-12,24H,13H2,(H,26,30)(H,31,32)