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

C19H12BrFN6O3 — CID 98168329

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

(3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98168329) has the molecular formula C19H12BrFN6O3 and a molecular weight of 471.25 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98168329
• Molecular Formula: C19H12BrFN6O3
• Molecular Weight: 471.25 g/mol
• Exact Mass: 470.01
• IUPAC Name: (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@@H]2C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C19H12BrFN6O3/c20-11-6-4-10(5-7-11)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)13-3-1-2-12(21)8-13/h1-8,15-16H,9H2/t15-,16-/m0/s1
• InChIKey: JPTKKEKXTYDAHD-HOTGVXAUSA-N
• XLogP: 3.13
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.25
LogP ≤ 5	3.13
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 (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98168329) is (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@@H]2C(=O)N1c1cccc(F)c1.

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

The InChIKey is JPTKKEKXTYDAHD-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H12BrFN6O3/c20-11-6-4-10(5-7-11)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)13-3-1-2-12(21)8-13/h1-8,15-16H,9H2/t15-,16-/m0/s1.

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

(3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 471.25 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).