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

Systemtic Name: 2-oxidanyl-4-[[3-phenyl-4-(pyridin-4-ylcarbonylamino)-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid Openeye Name: 2-hydroxy-4-[[3-phenyl-4-(pyridine-4-carbonylamino)-5-thioxo-1,2,4-triazol-1-yl]methylamino]benzoic acid CAS Name: 2-hydroxy-4-[[4-[[oxo(pyridin-4-yl)methyl]amino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid IUPAC Name: 2-hydroxy-4-[[3-phenyl-4-(pyridine-4-carbonylamino)-5-sulfanylidene-1,2,4-triazol-1-yl]methylamino]benzoic acid Traditional Name: 2-hydroxy-4-[(4-isonicotinamido-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methylamino]benzoic acid Formula: C22H18N6O4S MolecularWeight: 462.48112

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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=CC(=C(C=C4)C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C(=S)N2NC(=O)C3=CC=NC=C3)CNC4=CC(=C(C=C4)C(=O)O)O

InChI

InChI=1S/C22H18N6O4S/c29-18-12-16(6-7-17(18)21(31)32)24-13-27-22(33)28(19(25-27)14-4-2-1-3-5-14)26-20(30)15-8-10-23-11-9-15/h1-12,24,29H,13H2,(H,26,30)(H,31,32)