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

Systemtic Name: 2-[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylbenzoic acid Openeye Name: 2-[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]benzoic acid CAS Name: 2-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]-oxomethyl]benzoic acid IUPAC Name: 2-[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]benzoic acid Traditional Name: 2-[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoyl]benzoic acid Formula: C20H16N4O5S MolecularWeight: 424.42984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2CC2)SC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=NN=C(N1C2CC2)SC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H16N4O5S/c1-11-21-22-20(23(11)13-7-8-13)30-17-9-6-12(10-16(17)24(28)29)18(25)14-4-2-3-5-15(14)19(26)27/h2-6,9-10,13H,7-8H2,1H3,(H,26,27)