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

Systemtic Name: 2-[3-methyl-5-(phenylmethyl)-1,2,4-triazol-4-yl]thionine-3-carboxylic acid Openeye Name: 2-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid CAS Name: 2-[3-methyl-5-(phenylmethyl)-1,2,4-triazol-4-yl]-3-thionincarboxylic acid IUPAC Name: 2-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)thionine-3-carboxylic acid Traditional Name: 2-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)thionin-3-carboxylic acid Formula: C19H17N3O2S MolecularWeight: 351.42218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC1=NN=C(N1C2=C(C=CC=CC=CS2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C19H17N3O2S/c1-14-20-21-17(13-15-9-5-4-6-10-15)22(14)18-16(19(23)24)11-7-2-3-8-12-25-18/h2-12H,13H2,1H3,(H,23,24)