ethyl (2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-ethanoate

Systemtic Name: ethyl (2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-ethanoate Openeye Name: ethyl (2S)-2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-acetate CAS Name: (2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]-2-phenylacetic acid ethyl ester IUPAC Name: ethyl (2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate Traditional Name: (2S)-2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-2-phenyl-acetic acid ethyl ester Formula: C21H27N3O2S MolecularWeight: 385.52298

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=CC=CC=C1)SC2=NN=C(N2CC=C)C3CCCCC3

Isomeric SMILES

CCOC(=O)[C@H](C1=CC=CC=C1)SC2=NN=C(N2CC=C)C3CCCCC3

InChI

InChI=1S/C21H27N3O2S/c1-3-15-24-19(17-13-9-6-10-14-17)22-23-21(24)27-18(20(25)26-4-2)16-11-7-5-8-12-16/h3,5,7-8,11-12,17-18H,1,4,6,9-10,13-15H2,2H3/t18-/m0/s1