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

C19H16F2N4O2 — CID 98208297

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

(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208297) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98208297
• Molecular Formula: C19H16F2N4O2
• Molecular Weight: 370.36 g/mol
• Exact Mass: 370.12
• IUPAC Name: (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C19H16F2N4O2/c1-2-11-3-5-12(6-4-11)10-24-17-16(22-23-24)18(26)25(19(17)27)13-7-8-14(20)15(21)9-13/h3-9,16-17H,2,10H2,1H3/t16-,17-/m0/s1
• InChIKey: MEQFEFUWIQGCHP-IRXDYDNUSA-N
• XLogP: 3.02
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.36
LogP ≤ 5	3.02
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-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208297) is (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1.

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

The InChIKey is MEQFEFUWIQGCHP-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-2-11-3-5-12(6-4-11)10-24-17-16(22-23-24)18(26)25(19(17)27)13-7-8-14(20)15(21)9-13/h3-9,16-17H,2,10H2,1H3/t16-,17-/m0/s1.

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

(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 370.36 g/mol, XLogP of 3.02, 4 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-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).