4-[(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)methylsulfanyl]benzoic acid

Systemtic Name: 4-[(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)methylsulfanyl]benzoic acid Openeye Name: 4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methylsulfanyl]benzoic acid CAS Name: 4-[(5-chloro-1,3-dimethyl-4-pyrazolyl)methylthio]benzoic acid IUPAC Name: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]benzoic acid Traditional Name: 4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methylthio]benzoic acid Formula: C13H13ClN2O2S MolecularWeight: 296.77252

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1CSC2=CC=C(C=C2)C(=O)O)Cl)C

Isomeric SMILES

CC1=NN(C(=C1CSC2=CC=C(C=C2)C(=O)O)Cl)C

InChI

InChI=1S/C13H13ClN2O2S/c1-8-11(12(14)16(2)15-8)7-19-10-5-3-9(4-6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)