4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-methoxybenzoate

Systemtic Name: 4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-methoxybenzoate Openeye Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methoxybenzoate CAS Name: 3-methoxybenzoic acid 4-[[1-(4-methoxyphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methoxybenzoate Traditional Name: 3-methoxybenzoic acid 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C20H18N4O4S MolecularWeight: 410.44632

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC(=CC=C3)OC

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC(=CC=C3)OC

InChI

InChI=1S/C20H18N4O4S/c1-26-17-10-8-16(9-11-17)24-20(21-22-23-24)29-13-4-3-12-28-19(25)15-6-5-7-18(14-15)27-2/h5-11,14H,12-13H2,1-2H3