N-(2-nitrophenyl)-3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Systemtic Name: N-(2-nitrophenyl)-3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide Openeye Name: N-(2-nitrophenyl)-3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide CAS Name: N-(2-nitrophenyl)-3-[[4-phenyl-5-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]propanamide IUPAC Name: N-(2-nitrophenyl)-3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide Traditional Name: N-(2-nitrophenyl)-3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]propionamide Formula: C22H25N6O3S+ MolecularWeight: 453.5373

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCCC(=O)NC4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCCC(=O)NC4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O3S/c29-21(23-18-10-4-5-11-19(18)28(30)31)12-15-32-22-25-24-20(16-26-13-6-7-14-26)27(22)17-8-2-1-3-9-17/h1-5,8-11H,6-7,12-16H2,(H,23,29)/p+1