4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid

Systemtic Name: 4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid Openeye Name: 4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid CAS Name: 4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]benzoic acid IUPAC Name: 4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid Traditional Name: 4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]benzoic acid Formula: C21H13N5O6S MolecularWeight: 463.42282

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H13N5O6S/c27-20(28)13-6-8-18(9-7-13)33-21-23-22-19(24(21)15-4-2-1-3-5-15)14-10-16(25(29)30)12-17(11-14)26(31)32/h1-12H,(H,27,28)