1-[2-(4-acetamidophenyl)sulfanylethyl]-1,2,3-triazole-4-carboxylic acid

Systemtic Name: 1-[2-(4-acetamidophenyl)sulfanylethyl]-1,2,3-triazole-4-carboxylic acid Openeye Name: 1-[2-(4-acetamidophenyl)sulfanylethyl]triazole-4-carboxylic acid CAS Name: 1-[2-[(4-acetamidophenyl)thio]ethyl]-4-triazolecarboxylic acid IUPAC Name: 1-[2-(4-acetamidophenyl)sulfanylethyl]triazole-4-carboxylic acid Traditional Name: 1-[2-[(4-acetamidophenyl)thio]ethyl]triazole-4-carboxylic acid Formula: C13H14N4O3S MolecularWeight: 306.34026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)SCCN2C=C(N=N2)C(=O)O

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)SCCN2C=C(N=N2)C(=O)O

InChI

InChI=1S/C13H14N4O3S/c1-9(18)14-10-2-4-11(5-3-10)21-7-6-17-8-12(13(19)20)15-16-17/h2-5,8H,6-7H2,1H3,(H,14,18)(H,19,20)