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

C19H17FN4O3 — CID 46253728

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

5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46253728) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 46253728
• Molecular Formula: C19H17FN4O3
• Molecular Weight: 368.37 g/mol
• Exact Mass: 368.13
• IUPAC Name: 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)C3N=NN(Cc4cccc(F)c4)C3C2=O)cc1
• InChI: InChI=1S/C19H17FN4O3/c1-2-27-15-8-6-14(7-9-15)24-18(25)16-17(19(24)26)23(22-21-16)11-12-4-3-5-13(20)10-12/h3-10,16-17H,2,11H2,1H3
• InChIKey: HJYJMWWTZMIHLW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.37
LogP ≤ 5	2.72
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 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46253728) is 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2C(=O)C3N=NN(Cc4cccc(F)c4)C3C2=O)cc1.

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

The InChIKey is HJYJMWWTZMIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-2-27-15-8-6-14(7-9-15)24-18(25)16-17(19(24)26)23(22-21-16)11-12-4-3-5-13(20)10-12/h3-10,16-17H,2,11H2,1H3.

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

5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 368.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46253728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).