4-[2-[4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)phenyl]carbonyloxypropanoylamino]benzoic acid

Systemtic Name: 4-[2-[4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)phenyl]carbonyloxypropanoylamino]benzoic acid Openeye Name: 4-[2-[4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoyl]oxypropanoylamino]benzoic acid CAS Name: 4-[[2-[[4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]phenyl]-oxomethoxy]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[2-[4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoyl]oxypropanoylamino]benzoic acid Traditional Name: 4-[2-[4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]benzoyl]oxypropanoylamino]benzoic acid Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OC(C)C(=O)NC3=CC=C(C=C3)C(=O)O)SC

Isomeric SMILES

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OC(C)C(=O)NC3=CC=C(C=C3)C(=O)O)SC

InChI

InChI=1S/C21H20N4O5S/c1-12(18(26)22-16-8-4-14(5-9-16)19(27)28)30-20(29)15-6-10-17(11-7-15)25-13(2)23-24-21(25)31-3/h4-12H,1-3H3,(H,22,26)(H,27,28)