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

Systemtic Name: 2-chloranyl-4-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 2-chloro-4-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 2-chloro-4-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 2-chloro-4-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C13H13ClN4O3S MolecularWeight: 340.78532

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=NN1)SCC(=O)NC2=CC(=C(C=C2)C(=O)O)Cl

Isomeric SMILES

CCC1=NC(=NN1)SCC(=O)NC2=CC(=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C13H13ClN4O3S/c1-2-10-16-13(18-17-10)22-6-11(19)15-7-3-4-8(12(20)21)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,19)(H,20,21)(H,16,17,18)