3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine

Systemtic Name: 3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine Openeye Name: 3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine CAS Name: 3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazol-4-amine IUPAC Name: 3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine Traditional Name: [3-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazol-4-yl]amine Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H23N5O4S/c1-21(2,3)16-6-4-13(5-7-16)19-23-24-20(25(19)22)31-11-15-9-17(26(27)28)8-14-10-29-12-30-18(14)15/h4-9H,10-12,22H2,1-3H3