3-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

COCCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C20H21N3O3S/c1-26-12-6-11-23-18(16-8-3-2-4-9-16)21-22-20(23)27-14-15-7-5-10-17(13-15)19(24)25/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,24,25)