4-[[4-methyl-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-methyl-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(3-isopropoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-methyl-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-methyl-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(3-isopropoxyphenyl)-4-methyl-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:

CC(C)OC1=CC=CC(=C1)C2=NN=C(N2C)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)OC1=CC=CC(=C1)C2=NN=C(N2C)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H21N3O3S/c1-13(2)26-17-6-4-5-16(11-17)18-21-22-20(23(18)3)27-12-14-7-9-15(10-8-14)19(24)25/h4-11,13H,12H2,1-3H3,(H,24,25)