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

C18H14BrFN4O3 — CID 98187055

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

(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98187055) has the molecular formula C18H14BrFN4O3 and a molecular weight of 433.24 g/mol. Its IUPAC name is (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98187055
• Molecular Formula: C18H14BrFN4O3
• Molecular Weight: 433.24 g/mol
• Exact Mass: 432.02
• IUPAC Name: (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1Br
• InChI: InChI=1S/C18H14BrFN4O3/c1-27-14-7-2-10(8-13(14)19)9-23-16-15(21-22-23)17(25)24(18(16)26)12-5-3-11(20)4-6-12/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
• InChIKey: PNUAKWVOWBVENA-HOTGVXAUSA-N
• XLogP: 3.09
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.24
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98187055) is (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1Br.

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

The InChIKey is PNUAKWVOWBVENA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H14BrFN4O3/c1-27-14-7-2-10(8-13(14)19)9-23-16-15(21-22-23)17(25)24(18(16)26)12-5-3-11(20)4-6-12/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1.

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

(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 433.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98187055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).