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

Systemtic Name: 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-[[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C17H14N4O3S MolecularWeight: 354.38306

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C17H14N4O3S/c22-14(18-13-8-6-12(7-9-13)16(23)24)10-25-17-19-15(20-21-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,18,22)(H,23,24)(H,19,20,21)