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

C20H15BrN6O4 — CID 94216219

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

(3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 94216219) has the molecular formula C20H15BrN6O4 and a molecular weight of 483.28 g/mol. Its IUPAC name is (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 94216219
• Molecular Formula: C20H15BrN6O4
• Molecular Weight: 483.28 g/mol
• Exact Mass: 482.03
• IUPAC Name: (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1
• InChI: InChI=1S/C20H15BrN6O4/c1-30-14-7-5-13(6-8-14)27-19(28)16-17(20(27)29)26(25-23-16)10-15-22-18(24-31-15)11-3-2-4-12(21)9-11/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1
• InChIKey: JQKRKNLNRIVFHV-DLBZAZTESA-N
• XLogP: 3.00
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.28
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 94216219) is (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1.

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

The InChIKey is JQKRKNLNRIVFHV-DLBZAZTESA-N. The full InChI is InChI=1S/C20H15BrN6O4/c1-30-14-7-5-13(6-8-14)27-19(28)16-17(20(27)29)26(25-23-16)10-15-22-18(24-31-15)11-3-2-4-12(21)9-11/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1.

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

(3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 483.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 94216219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).