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

Systemtic Name: 3-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-4-(phenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Openeye Name: 4-benzyl-3-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole CAS Name: 3-[(2-methoxy-5-nitrophenyl)methylthio]-4-(phenylmethyl)-5-(1-pyrrolidinylmethyl)-1,2,4-triazole IUPAC Name: 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Traditional Name: 4-benzyl-3-[(2-methoxy-5-nitro-benzyl)thio]-5-(pyrrolidinomethyl)-1,2,4-triazole Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NN=C(N2CC3=CC=CC=C3)CN4CCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NN=C(N2CC3=CC=CC=C3)CN4CCCC4

InChI

InChI=1S/C22H25N5O3S/c1-30-20-10-9-19(27(28)29)13-18(20)16-31-22-24-23-21(15-25-11-5-6-12-25)26(22)14-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-16H2,1H3