(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H19FN4O2 — CID 7245657

About (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245657) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 7245657
• Molecular Formula: C20H19FN4O2
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.15
• IUPAC Name: (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CC(C)c1ccc(CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C20H19FN4O2/c1-12(2)14-5-3-13(4-6-14)11-24-18-17(22-23-24)19(26)25(20(18)27)16-9-7-15(21)8-10-16/h3-10,12,17-18H,11H2,1-2H3/t17-,18-/m1/s1
• InChIKey: GUVZIEUHAYUEHQ-QZTJIDSGSA-N
• XLogP: 3.44
• 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	366.40
LogP ≤ 5	3.44
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,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245657) is (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CC(C)c1ccc(CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1.

What is the InChIKey of (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is GUVZIEUHAYUEHQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12(2)14-5-3-13(4-6-14)11-24-18-17(22-23-24)19(26)25(20(18)27)16-9-7-15(21)8-10-16/h3-10,12,17-18H,11H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 366.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).