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

C22H19BrN6O3 — CID 30849165

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

(3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30849165) has the molecular formula C22H19BrN6O3 and a molecular weight of 495.34 g/mol. Its IUPAC name is (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 30849165
• Molecular Formula: C22H19BrN6O3
• Molecular Weight: 495.34 g/mol
• Exact Mass: 494.07
• IUPAC Name: (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1
• InChI: InChI=1S/C22H19BrN6O3/c1-12(2)13-6-8-16(9-7-13)29-21(30)18-19(22(29)31)28(27-25-18)11-17-24-20(26-32-17)14-4-3-5-15(23)10-14/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SFDKRRCMENPVQA-RTBURBONSA-N
• XLogP: 4.12
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.34
LogP ≤ 5	4.12
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)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30849165) is (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1.

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

The InChIKey is SFDKRRCMENPVQA-RTBURBONSA-N. The full InChI is InChI=1S/C22H19BrN6O3/c1-12(2)13-6-8-16(9-7-13)29-21(30)18-19(22(29)31)28(27-25-18)11-17-24-20(26-32-17)14-4-3-5-15(23)10-14/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m1/s1.

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

(3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 495.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30849165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).