1-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

Systemtic Name: 1-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one Openeye Name: 1-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one CAS Name: 1-[[[4-phenyl-5-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-3-benzo[f][1]benzopyranone IUPAC Name: 1-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one Traditional Name: 1-[[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzo[f]chromen-3-one Formula: C27H25N4O2S+ MolecularWeight: 469.578

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=O)OC5=C4C6=CC=CC=C6C=C5

Isomeric SMILES

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=O)OC5=C4C6=CC=CC=C6C=C5

InChI

InChI=1S/C27H24N4O2S/c32-25-16-20(26-22-11-5-4-8-19(22)12-13-23(26)33-25)18-34-27-29-28-24(17-30-14-6-7-15-30)31(27)21-9-2-1-3-10-21/h1-5,8-13,16H,6-7,14-15,17-18H2/p+1