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

Systemtic Name: 4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 2-methylbenzoate Openeye Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate CAS Name: 2-methylbenzoic acid 4-[[1-(4-methoxyphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate Traditional Name: 2-methylbenzoic acid 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C20H18N4O3S MolecularWeight: 394.44692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=CC=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H18N4O3S/c1-15-7-3-4-8-18(15)19(25)27-13-5-6-14-28-20-21-22-23-24(20)16-9-11-17(26-2)12-10-16/h3-4,7-12H,13-14H2,1-2H3