phenyl 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate

Systemtic Name: phenyl 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate Openeye Name: phenyl 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate CAS Name: 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate Traditional Name: 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester Formula: C18H18N4O3S2 MolecularWeight: 402.49052

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCCS(=O)(=O)OC2=CC=CC=C2)C3=CC=NC=C3

Isomeric SMILES

C=CCN1C(=NN=C1SCCS(=O)(=O)OC2=CC=CC=C2)C3=CC=NC=C3

InChI

InChI=1S/C18H18N4O3S2/c1-2-12-22-17(15-8-10-19-11-9-15)20-21-18(22)26-13-14-27(23,24)25-16-6-4-3-5-7-16/h2-11H,1,12-14H2