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

Systemtic Name: 3-[(4-nitrophenyl)methylsulfanyl]-4-(phenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Openeye Name: 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole CAS Name: 3-[(4-nitrophenyl)methylthio]-4-(phenylmethyl)-5-(1-pyrrolidinylmethyl)-1,2,4-triazole IUPAC Name: 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Traditional Name: 4-benzyl-3-[(4-nitrobenzyl)thio]-5-(pyrrolidinomethyl)-1,2,4-triazole Formula: C21H23N5O2S MolecularWeight: 409.50462

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O2S/c27-26(28)19-10-8-18(9-11-19)16-29-21-23-22-20(15-24-12-4-5-13-24)25(21)14-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2