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

Systemtic Name: 4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate Openeye Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-methoxybenzoate CAS Name: 4-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 4-methoxybenzoate Traditional Name: 4-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)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

InChI

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