2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid Openeye Name: 2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid CAS Name: 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]thio]-3-nitrobenzoic acid IUPAC Name: 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoic acid Traditional Name: 2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]-3-nitro-benzoic acid Formula: C18H16N4O4S MolecularWeight: 384.40904

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SC2=C(C=CC=C2[N+](=O)[O-])C(=O)O)C3=CC=C(C=C3)C

Isomeric SMILES

CCN1C(=NN=C1SC2=C(C=CC=C2[N+](=O)[O-])C(=O)O)C3=CC=C(C=C3)C

InChI

InChI=1S/C18H16N4O4S/c1-3-21-16(12-9-7-11(2)8-10-12)19-20-18(21)27-15-13(17(23)24)5-4-6-14(15)22(25)26/h4-10H,3H2,1-2H3,(H,23,24)