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

Systemtic Name: 4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitro-benzoic acid Openeye Name: 4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitro-benzoic acid CAS Name: 4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitrobenzoic acid Traditional Name: 4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-3,5-dinitro-benzoic acid Formula: C22H15N5O7S MolecularWeight: 493.4488

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4=C(C=C(C=C4[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4=C(C=C(C=C4[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H15N5O7S/c1-34-16-9-7-13(8-10-16)20-23-24-22(25(20)15-5-3-2-4-6-15)35-19-17(26(30)31)11-14(21(28)29)12-18(19)27(32)33/h2-12H,1H3,(H,28,29)