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

Systemtic Name: phenyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate Openeye Name: phenyl 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate CAS Name: 2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate Traditional Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester Formula: C22H20N4O3S2 MolecularWeight: 452.5492

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C(=NN=C2SCCS(=O)(=O)OC3=CC=CC=C3)C4=CN=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)CN2C(=NN=C2SCCS(=O)(=O)OC3=CC=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C22H20N4O3S2/c27-31(28,29-20-11-5-2-6-12-20)15-14-30-22-25-24-21(19-10-7-13-23-16-19)26(22)17-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2