methyl 4-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]butanoate

Systemtic Name: methyl 4-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate CAS Name: 4-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate Traditional Name: 4-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]butyric acid methyl ester Formula: C21H28N4O3S MolecularWeight: 416.53702

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=O)CSC1=NN(C(=N1)C2CCCCC2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)CCCNC(=O)CSC1=NN(C(=N1)C2CCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C21H28N4O3S/c1-28-19(27)13-8-14-22-18(26)15-29-21-23-20(16-9-4-2-5-10-16)25(24-21)17-11-6-3-7-12-17/h3,6-7,11-12,16H,2,4-5,8-10,13-15H2,1H3,(H,22,26)