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

Systemtic Name: 4-chloranyl-3-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-chloro-3-[[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C17H13ClN4O3S MolecularWeight: 388.82812

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H13ClN4O3S/c18-12-7-6-11(16(24)25)8-13(12)19-14(23)9-26-17-20-15(21-22-17)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,23)(H,24,25)(H,20,21,22)