methyl 4-[[5-(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[5-(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-allyl-5-(3-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-allyl-5-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C20H18BrN3O3S MolecularWeight: 460.34422

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NNC(=C3C=C(C=CC3=O)Br)N2CC=C

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NNC(=C3C=C(C=CC3=O)Br)N2CC=C

InChI

InChI=1S/C20H18BrN3O3S/c1-3-10-24-18(16-11-15(21)8-9-17(16)25)22-23-20(24)28-12-13-4-6-14(7-5-13)19(26)27-2/h3-9,11,22H,1,10,12H2,2H3