phenyl 2-[[4-(3-azanyl-3-oxidanylidene-propyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate

Systemtic Name: phenyl 2-[[4-(3-azanyl-3-oxidanylidene-propyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate Openeye Name: phenyl 2-[[4-(3-amino-3-oxo-propyl)-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate CAS Name: 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate Traditional Name: 2-[[4-(3-amino-3-keto-propyl)-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester Formula: C17H18N4O4S3 MolecularWeight: 438.54422

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OS(=O)(=O)CCSC2=NN=C(N2CCC(=O)N)C3=CC=CS3

Isomeric SMILES

C1=CC=C(C=C1)OS(=O)(=O)CCSC2=NN=C(N2CCC(=O)N)C3=CC=CS3

InChI

InChI=1S/C17H18N4O4S3/c18-15(22)8-9-21-16(14-7-4-10-26-14)19-20-17(21)27-11-12-28(23,24)25-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H2,18,22)