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

Systemtic Name: methyl 2-chloranyl-5-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 5-[[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-chloro-benzoate CAS Name: 2-chloro-5-[[1-oxo-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-chloro-5-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 5-[[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]-2-chloro-benzoic acid methyl ester Formula: C20H18ClN5O3S MolecularWeight: 443.90662

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN5O3S/c1-3-10-26-18(13-6-8-22-9-7-13)24-25-20(26)30-12-17(27)23-14-4-5-16(21)15(11-14)19(28)29-2/h3-9,11H,1,10,12H2,2H3,(H,23,27)