2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-(4-methoxyphenyl)-5-(m-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-(4-methoxyphenyl)-5-(m-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C18H17N3O3S MolecularWeight: 355.41088

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=CC=CC(=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C3=CC=C(C=C3)OC

InChI

InChI=1S/C18H17N3O3S/c1-12-4-3-5-13(10-12)17-19-20-18(25-11-16(22)23)21(17)14-6-8-15(24-2)9-7-14/h3-10H,11H2,1-2H3,(H,22,23)