ethyl 2,4-dimethyl-5-[2-[(5-oxidanylidene-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[2-[(5-oxidanylidene-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[1-oxo-2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)thio]propyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[2-[(5-oxo-4-phenethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate Traditional Name: 5-[2-[(5-keto-4-phenethyl-1H-1,2,4-triazol-3-yl)thio]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)SC2=NNC(=O)N2CCC3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)SC2=NNC(=O)N2CCC3=CC=CC=C3)C

InChI

InChI=1S/C22H26N4O4S/c1-5-30-20(28)17-13(2)18(23-14(17)3)19(27)15(4)31-22-25-24-21(29)26(22)12-11-16-9-7-6-8-10-16/h6-10,15,23H,5,11-12H2,1-4H3,(H,24,29)