[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C20H20N4O3 MolecularWeight: 364.3978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=C(C=C2)N3C=NC=N3

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=C(C=C2)N3C=NC=N3

InChI

InChI=1S/C20H20N4O3/c1-4-9-23-14(2)10-18(15(23)3)19(25)11-27-20(26)16-5-7-17(8-6-16)24-13-21-12-22-24/h4-8,10,12-13H,1,9,11H2,2-3H3