methyl 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C20H18ClN3O2S MolecularWeight: 399.89382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN3O2S/c1-3-12-24-18(15-8-10-17(21)11-9-15)22-23-20(24)27-13-14-4-6-16(7-5-14)19(25)26-2/h3-11H,1,12-13H2,2H3