[2-[(1-cyano-4-methyl-cyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate

Systemtic Name: [2-[(1-cyano-4-methyl-cyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate Openeye Name: [2-[(1-cyano-4-methyl-cyclohexyl)-methyl-amino]-2-oxo-ethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate CAS Name: 4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzoic acid [2-[(1-cyano-4-methylcyclohexyl)-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyano-4-methylcyclohexyl)-methylamino]-2-oxoethyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoate Traditional Name: 4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzoic acid [2-[(1-cyano-4-methyl-cyclohexyl)-methyl-amino]-2-keto-ethyl] ester Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(CC1)(C#N)N(C)C(=O)COC(=O)C2=CC=C(C=C2)CSC3=NC=NN3

Isomeric SMILES

CC1CCC(CC1)(C#N)N(C)C(=O)COC(=O)C2=CC=C(C=C2)CSC3=NC=NN3

InChI

InChI=1S/C21H25N5O3S/c1-15-7-9-21(13-22,10-8-15)26(2)18(27)11-29-19(28)17-5-3-16(4-6-17)12-30-20-23-14-24-25-20/h3-6,14-15H,7-12H2,1-2H3,(H,23,24,25)