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

Systemtic Name: 4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-methylbenzoate Openeye Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate CAS Name: 3-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 3-methylbenzoate Traditional Name: 3-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(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H18N4O3S/c1-15-6-5-7-16(14-15)19(25)27-12-3-4-13-28-20-21-22-23-24(20)17-8-10-18(26-2)11-9-17/h5-11,14H,12-13H2,1-2H3