(3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H17FN4O2 — CID 98369293

About (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369293) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98369293
• Molecular Formula: C19H17FN4O2
• Molecular Weight: 352.37 g/mol
• Exact Mass: 352.13
• IUPAC Name: (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(C)c(F)c4)C(=O)[C@@H]32)c(C)c1
• InChI: InChI=1S/C19H17FN4O2/c1-10-4-7-15(12(3)8-10)24-17-16(21-22-24)18(25)23(19(17)26)13-6-5-11(2)14(20)9-13/h4-9,16-17H,1-3H3/t16-,17+/m0/s1
• InChIKey: WCYZXIZBFPOVLI-DLBZAZTESA-N
• XLogP: 3.25
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.37
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369293) is (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(C)c(F)c4)C(=O)[C@@H]32)c(C)c1.

What is the InChIKey of (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is WCYZXIZBFPOVLI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-10-4-7-15(12(3)8-10)24-17-16(21-22-24)18(25)23(19(17)26)13-6-5-11(2)14(20)9-13/h4-9,16-17H,1-3H3/t16-,17+/m0/s1.

What are the key properties of (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 352.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).