methyl 4-[[4-cyclohexyl-5-(2-ethoxy-2-oxidanylidene-ethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-cyclohexyl-5-(2-ethoxy-2-oxidanylidene-ethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-cyclohexyl-5-(2-ethoxy-2-oxo-ethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-cyclohexyl-5-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-cyclohexyl-5-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-cyclohexyl-5-(2-ethoxy-2-keto-ethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN=C(N1C2CCCCC2)SCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCOC(=O)CC1=NN=C(N1C2CCCCC2)SCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H27N3O4S/c1-3-28-19(25)13-18-22-23-21(24(18)17-7-5-4-6-8-17)29-14-15-9-11-16(12-10-15)20(26)27-2/h9-12,17H,3-8,13-14H2,1-2H3