5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-benzoate

Systemtic Name: 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-benzoate Openeye Name: 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-benzoate CAS Name: 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]-2-nitrobenzoate IUPAC Name: 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoate Traditional Name: 5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]-2-nitro-benzoate Formula: C16H11N4O4S- MolecularWeight: 355.34794

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-])C3=CC=CC=C3

Isomeric SMILES

CN1C(=NN=C1SC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-11-7-8-13(20(23)24)12(9-11)15(21)22/h2-9H,1H3,(H,21,22)/p-1