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

Systemtic Name: 3-(4-tert-butylphenyl)-4-cyclopentyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole Openeye Name: 3-(4-tert-butylphenyl)-4-cyclopentyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole CAS Name: 3-(4-tert-butylphenyl)-4-cyclopentyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazole IUPAC Name: 3-(4-tert-butylphenyl)-4-cyclopentyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole Traditional Name: 3-(4-tert-butylphenyl)-4-cyclopentyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazole Formula: C26H30N4O4S MolecularWeight: 494.6058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3CCCC3)SCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3CCCC3)SCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

InChI

InChI=1S/C26H30N4O4S/c1-26(2,3)20-10-8-17(9-11-20)24-27-28-25(29(24)21-6-4-5-7-21)35-15-19-13-22(30(31)32)12-18-14-33-16-34-23(18)19/h8-13,21H,4-7,14-16H2,1-3H3