2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide

C18H13BrFN5O3 — CID 98175393

About 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 98175393) has the molecular formula C18H13BrFN5O3 and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 98175393
• Molecular Formula: C18H13BrFN5O3
• Molecular Weight: 446.24 g/mol
• Exact Mass: 445.02
• IUPAC Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1
• InChI: InChI=1S/C18H13BrFN5O3/c19-10-1-7-13(8-2-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-12-5-3-11(20)4-6-12/h1-8,15-16H,9H2,(H,21,26)/t15-,16+/m0/s1
• InChIKey: KFQBDQSHXCEMRR-JKSUJKDBSA-N
• XLogP: 2.52
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.24
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 98175393) is 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is KFQBDQSHXCEMRR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H13BrFN5O3/c19-10-1-7-13(8-2-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-12-5-3-11(20)4-6-12/h1-8,15-16H,9H2,(H,21,26)/t15-,16+/m0/s1.

What are the key properties of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide?

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 446.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98175393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).