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

C19H13BrN6O3 — CID 98170515

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

(3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98170515) has the molecular formula C19H13BrN6O3 and a molecular weight of 453.26 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98170515
• Molecular Formula: C19H13BrN6O3
• Molecular Weight: 453.26 g/mol
• Exact Mass: 452.02
• IUPAC Name: (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C19H13BrN6O3/c20-12-6-4-5-11(9-12)17-21-14(29-23-17)10-25-16-15(22-24-25)18(27)26(19(16)28)13-7-2-1-3-8-13/h1-9,15-16H,10H2/t15-,16-/m0/s1
• InChIKey: VKYGBRBUGZDWPM-HOTGVXAUSA-N
• XLogP: 2.99
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.26
LogP ≤ 5	2.99
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 (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98170515) is (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@@H]2C(=O)N1c1ccccc1.

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

The InChIKey is VKYGBRBUGZDWPM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H13BrN6O3/c20-12-6-4-5-11(9-12)17-21-14(29-23-17)10-25-16-15(22-24-25)18(27)26(19(16)28)13-7-2-1-3-8-13/h1-9,15-16H,10H2/t15-,16-/m0/s1.

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

(3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 453.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98170515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).