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

Systemtic Name: 3-methyl-4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-methyl-4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 3-methyl-4-[[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-methyl-4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C18H16N4O3S MolecularWeight: 368.40964

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=NNC(=N2)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=NNC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C18H16N4O3S/c1-11-9-13(17(24)25)7-8-14(11)19-15(23)10-26-18-20-16(21-22-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22)