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

C20H15BrN6O3 — CID 98167033

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

(3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98167033) has the molecular formula C20H15BrN6O3 and a molecular weight of 467.28 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98167033
• Molecular Formula: C20H15BrN6O3
• Molecular Weight: 467.28 g/mol
• Exact Mass: 466.04
• IUPAC Name: (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1cccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)n2)c1
• InChI: InChI=1S/C20H15BrN6O3/c1-11-3-2-4-12(9-11)18-22-15(30-24-18)10-26-17-16(23-25-26)19(28)27(20(17)29)14-7-5-13(21)6-8-14/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1
• InChIKey: KVKYIIYLEWBZHM-DLBZAZTESA-N
• XLogP: 3.30
• 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	467.28
LogP ≤ 5	3.30
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)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98167033) is (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)n2)c1.

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

The InChIKey is KVKYIIYLEWBZHM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H15BrN6O3/c1-11-3-2-4-12(9-11)18-22-15(30-24-18)10-26-17-16(23-25-26)19(28)27(20(17)29)14-7-5-13(21)6-8-14/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1.

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

(3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 467.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98167033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).