5-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chloranyl-benzoic acid

Systemtic Name: 5-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chloranyl-benzoic acid Openeye Name: 5-[3-(4-tert-butylphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-2-chloro-benzoic acid CAS Name: 5-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid IUPAC Name: 5-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid Traditional Name: 5-[3-(4-tert-butylphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-2-chloro-benzoic acid Formula: C19H18ClN3O2S MolecularWeight: 387.88312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC(=C(C=C3)Cl)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC(=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C19H18ClN3O2S/c1-19(2,3)12-6-4-11(5-7-12)16-21-22-18(26)23(16)13-8-9-15(20)14(10-13)17(24)25/h4-10H,1-3H3,(H,22,26)(H,24,25)