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

Systemtic Name: 2-chloranyl-5-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 2-chloro-5-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid CAS Name: 2-chloro-5-[[1-oxo-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 2-chloro-5-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid Formula: C16H12ClN5O3S MolecularWeight: 389.81618

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3)C(=O)O)Cl

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3)C(=O)O)Cl

InChI

InChI=1S/C16H12ClN5O3S/c17-12-2-1-10(7-11(12)15(24)25)19-13(23)8-26-16-20-14(21-22-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H,24,25)(H,20,21,22)