3-[3-(cyclohexylmethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid

Systemtic Name: 3-[3-(cyclohexylmethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid Openeye Name: 3-[3-(cyclohexylmethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid CAS Name: 3-[3-(cyclohexylmethylthio)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid IUPAC Name: 3-[3-(cyclohexylmethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid Traditional Name: 3-[3-(cyclohexylmethylthio)-5-p-phenetyl-1,2,4-triazol-4-yl]propionic acid Formula: C20H27N3O3S MolecularWeight: 389.51168

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SCC3CCCCC3

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SCC3CCCCC3

InChI

InChI=1S/C20H27N3O3S/c1-2-26-17-10-8-16(9-11-17)19-21-22-20(23(19)13-12-18(24)25)27-14-15-6-4-3-5-7-15/h8-11,15H,2-7,12-14H2,1H3,(H,24,25)