(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H11F3N4O2 — CID 98208285

About (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208285) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98208285
• Molecular Formula: C17H11F3N4O2
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.08
• IUPAC Name: (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(Cc3cccc(F)c3)[C@@H]2C(=O)N1c1ccc(F)c(F)c1
• InChI: InChI=1S/C17H11F3N4O2/c18-10-3-1-2-9(6-10)8-23-15-14(21-22-23)16(25)24(17(15)26)11-4-5-12(19)13(20)7-11/h1-7,14-15H,8H2/t14-,15-/m0/s1
• InChIKey: NJSMIBPSWNKKPB-GJZGRUSLSA-N
• XLogP: 2.60
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.30
LogP ≤ 5	2.60
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 (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208285) is (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(Cc3cccc(F)c3)[C@@H]2C(=O)N1c1ccc(F)c(F)c1.

What is the InChIKey of (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is NJSMIBPSWNKKPB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-10-3-1-2-9(6-10)8-23-15-14(21-22-23)16(25)24(17(15)26)11-4-5-12(19)13(20)7-11/h1-7,14-15H,8H2/t14-,15-/m0/s1.

What are the key properties of (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 360.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).