2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]thionine-3-carboxylic acid

Systemtic Name: 2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]thionine-3-carboxylic acid Openeye Name: 2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]thionine-3-carboxylic acid CAS Name: 2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-thionincarboxylic acid IUPAC Name: 2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]thionine-3-carboxylic acid Traditional Name: 2-[3-(cyanomethyl)-5-methyl-1,2,4-triazol-4-yl]thionin-3-carboxylic acid Formula: C14H12N4O2S MolecularWeight: 300.33568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)CC#N

Isomeric SMILES

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)CC#N

InChI

InChI=1S/C14H12N4O2S/c1-10-16-17-12(7-8-15)18(10)13-11(14(19)20)6-4-2-3-5-9-21-13/h2-6,9H,7H2,1H3,(H,19,20)