1-(4-ethoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(4-ethoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(4-ethoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(4-ethoxyphenyl)-2-[[4-phenyl-5-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(4-ethoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-p-phenetyl-ethanone Formula: C23H27N4O2S+ MolecularWeight: 423.55108

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCC4

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCC4

InChI

InChI=1S/C23H26N4O2S/c1-2-29-20-12-10-18(11-13-20)21(28)17-30-23-25-24-22(16-26-14-6-7-15-26)27(23)19-8-4-3-5-9-19/h3-5,8-13H,2,6-7,14-17H2,1H3/p+1