3-[(3-nitrophenyl)methylsulfanyl]-4-(phenylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole

Systemtic Name: 3-[(3-nitrophenyl)methylsulfanyl]-4-(phenylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole Openeye Name: 4-benzyl-3-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,2,4-triazole CAS Name: 3-[(3-nitrophenyl)methylthio]-4-(phenylmethyl)-5-(2-pyrrolidinyl)-1,2,4-triazole IUPAC Name: 4-benzyl-3-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,2,4-triazole Traditional Name: 4-benzyl-3-[(3-nitrobenzyl)thio]-5-pyrrolidin-2-yl-1,2,4-triazole Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(NC1)C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CC(NC1)C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O2S/c26-25(27)17-9-4-8-16(12-17)14-28-20-23-22-19(18-10-5-11-21-18)24(20)13-15-6-2-1-3-7-15/h1-4,6-9,12,18,21H,5,10-11,13-14H2