2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium

Systemtic Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium Openeye Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium CAS Name: 2-[3-(ethylthio)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium IUPAC Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium Traditional Name: 2-[3-(ethylthio)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium Formula: C22H22FN4O2S+ MolecularWeight: 425.499083

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)F

Isomeric SMILES

CCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H22FN4O2S/c1-5-30-22-24-21(25-26-22)27-13(2)10-15-11-18(28-3)19(29-4)12-17(15)20(27)14-6-8-16(23)9-7-14/h6-12H,5H2,1-4H3,(H,24,25,26)/q+1