[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate CAS Name: 4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate Traditional Name: 4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C19H24N4O3S MolecularWeight: 388.48386

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)SC

Isomeric SMILES

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)SC

InChI

InChI=1S/C19H24N4O3S/c1-14-20-21-19(27-2)23(14)16-9-7-15(8-10-16)18(25)26-13-17(24)22-11-5-3-4-6-12-22/h7-10H,3-6,11-13H2,1-2H3