methyl 4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C26H31N3O2S MolecularWeight: 449.60824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3CCCC3)SCC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3CCCC3)SCC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C26H31N3O2S/c1-26(2,3)21-15-13-19(14-16-21)23-27-28-25(29(23)22-7-5-6-8-22)32-17-18-9-11-20(12-10-18)24(30)31-4/h9-16,22H,5-8,17H2,1-4H3