methyl 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C3=CC=C(C=C3)OC

Isomeric SMILES

CCCCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H25N3O3S/c1-4-5-14-25-20(17-10-12-19(27-2)13-11-17)23-24-22(25)29-15-16-6-8-18(9-7-16)21(26)28-3/h6-13H,4-5,14-15H2,1-3H3