2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid

Systemtic Name: 2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid Openeye Name: 2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid CAS Name: 2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)-3-thionincarboxylic acid IUPAC Name: 2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid Traditional Name: 2-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)thionin-3-carboxylic acid Formula: C18H15N3O2S MolecularWeight: 337.3956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C18H15N3O2S/c1-13-19-20-16(14-9-5-4-6-10-14)21(13)17-15(18(22)23)11-7-2-3-8-12-24-17/h2-12H,1H3,(H,22,23)