3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

Systemtic Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Openeye Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole CAS Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-phenyl-5-(1-pyrrolidinylmethyl)-1,2,4-triazole IUPAC Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Traditional Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-phenyl-5-(pyrrolidinomethyl)-1,2,4-triazole Formula: C22H23N5O4S MolecularWeight: 453.51412

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

Isomeric SMILES

C1CCN(C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

InChI

InChI=1S/C22H23N5O4S/c28-27(29)19-10-16-13-30-15-31-21(16)17(11-19)14-32-22-24-23-20(12-25-8-4-5-9-25)26(22)18-6-2-1-3-7-18/h1-3,6-7,10-11H,4-5,8-9,12-15H2