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

Systemtic Name: N-(2-nitrophenyl)-3-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide Openeye Name: N-(2-nitrophenyl)-3-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide CAS Name: N-(2-nitrophenyl)-3-[[5-(1-pyrrolidin-1-iumylmethyl)-1H-1,2,4-triazol-3-yl]thio]propanamide IUPAC Name: N-(2-nitrophenyl)-3-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide Traditional Name: N-(2-nitrophenyl)-3-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazol-3-yl]thio]propionamide Formula: C16H21N6O3S+ MolecularWeight: 377.44134

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC(=NN2)SCCC(=O)NC3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC(=NN2)SCCC(=O)NC3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C16H20N6O3S/c23-15(17-12-5-1-2-6-13(12)22(24)25)7-10-26-16-18-14(19-20-16)11-21-8-3-4-9-21/h1-2,5-6H,3-4,7-11H2,(H,17,23)(H,18,19,20)/p+1