2-[3-[(2-phenoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]ethanoic acid

Systemtic Name: 2-[3-[(2-phenoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]ethanoic acid Openeye Name: 2-[3-[(2-phenoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]acetic acid CAS Name: 2-[3-[(2-phenoxyphenyl)methylthio]-5-propyl-1,2,4-triazol-4-yl]acetic acid IUPAC Name: 2-[3-[(2-phenoxyphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]acetic acid Traditional Name: 2-[3-[(2-phenoxybenzyl)thio]-5-propyl-1,2,4-triazol-4-yl]acetic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN=C(N1CC(=O)O)SCC2=CC=CC=C2OC3=CC=CC=C3

Isomeric SMILES

CCCC1=NN=C(N1CC(=O)O)SCC2=CC=CC=C2OC3=CC=CC=C3

InChI

InChI=1S/C20H21N3O3S/c1-2-8-18-21-22-20(23(18)13-19(24)25)27-14-15-9-6-7-12-17(15)26-16-10-4-3-5-11-16/h3-7,9-12H,2,8,13-14H2,1H3,(H,24,25)