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

C19H11BrF2N6O3 — CID 98168320

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

(3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98168320) has the molecular formula C19H11BrF2N6O3 and a molecular weight of 489.24 g/mol. Its IUPAC name is (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98168320
• Molecular Formula: C19H11BrF2N6O3
• Molecular Weight: 489.24 g/mol
• Exact Mass: 488.00
• IUPAC Name: (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-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)N1c1ccc(F)c(F)c1
• InChI: InChI=1S/C19H11BrF2N6O3/c20-10-3-1-9(2-4-10)17-23-14(31-25-17)8-27-16-15(24-26-27)18(29)28(19(16)30)11-5-6-12(21)13(22)7-11/h1-7,15-16H,8H2/t15-,16+/m0/s1
• InChIKey: CQDTVDYHNFAUCC-JKSUJKDBSA-N
• XLogP: 3.27
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.24
LogP ≤ 5	3.27
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,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98168320) is (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-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)N1c1ccc(F)c(F)c1.

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

The InChIKey is CQDTVDYHNFAUCC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H11BrF2N6O3/c20-10-3-1-9(2-4-10)17-23-14(31-25-17)8-27-16-15(24-26-27)18(29)28(19(16)30)11-5-6-12(21)13(22)7-11/h1-7,15-16H,8H2/t15-,16+/m0/s1.

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

(3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 489.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98168320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).