methyl 4-chloranyl-3-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 4-chloranyl-3-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chloro-benzoate CAS Name: 4-chloro-3-[[1-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-chloro-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]-4-chloro-benzoic acid methyl ester Formula: C21H19ClN4O3S MolecularWeight: 442.91856

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

InChI

InChI=1S/C21H19ClN4O3S/c1-3-11-26-19(14-7-5-4-6-8-14)24-25-21(26)30-13-18(27)23-17-12-15(20(28)29-2)9-10-16(17)22/h3-10,12H,1,11,13H2,2H3,(H,23,27)