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

C21H17BrN6O3 — CID 98168317

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

(3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98168317) has the molecular formula C21H17BrN6O3 and a molecular weight of 481.31 g/mol. Its IUPAC name is (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98168317
• Molecular Formula: C21H17BrN6O3
• Molecular Weight: 481.31 g/mol
• Exact Mass: 480.05
• IUPAC Name: (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1C
• InChI: InChI=1S/C21H17BrN6O3/c1-11-3-8-15(9-12(11)2)28-20(29)17-18(21(28)30)27(26-24-17)10-16-23-19(25-31-16)13-4-6-14(22)7-5-13/h3-9,17-18H,10H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FSZGESCCVBWUMR-QZTJIDSGSA-N
• XLogP: 3.61
• 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	481.31
LogP ≤ 5	3.61
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-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98168317) is (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1C.

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

The InChIKey is FSZGESCCVBWUMR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H17BrN6O3/c1-11-3-8-15(9-12(11)2)28-20(29)17-18(21(28)30)27(26-24-17)10-16-23-19(25-31-16)13-4-6-14(22)7-5-13/h3-9,17-18H,10H2,1-2H3/t17-,18-/m1/s1.

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

(3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 481.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).