(3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H13FN6O3 — CID 98257119

About (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257119) has the molecular formula C19H13FN6O3 and a molecular weight of 392.35 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257119
• Molecular Formula: C19H13FN6O3
• Molecular Weight: 392.35 g/mol
• Exact Mass: 392.10
• IUPAC Name: (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4)no3)[C@H]2C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C19H13FN6O3/c20-12-7-4-8-13(9-12)26-18(27)15-16(19(26)28)25(24-22-15)10-14-21-17(23-29-14)11-5-2-1-3-6-11/h1-9,15-16H,10H2/t15-,16-/m1/s1
• InChIKey: VYSVKSYXBVOHGV-HZPDHXFCSA-N
• XLogP: 2.37
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.35
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257119) is (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4)no3)[C@H]2C(=O)N1c1cccc(F)c1.

What is the InChIKey of (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is VYSVKSYXBVOHGV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H13FN6O3/c20-12-7-4-8-13(9-12)26-18(27)15-16(19(26)28)25(24-22-15)10-14-21-17(23-29-14)11-5-2-1-3-6-11/h1-9,15-16H,10H2/t15-,16-/m1/s1.

What are the key properties of (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 392.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).