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

C18H13BrClN5O3 — CID 27866259

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

2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 27866259) has the molecular formula C18H13BrClN5O3 and a molecular weight of 462.69 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 27866259
• Molecular Formula: C18H13BrClN5O3
• Molecular Weight: 462.69 g/mol
• Exact Mass: 460.99
• IUPAC Name: 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C18H13BrClN5O3/c19-10-2-1-3-13(8-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-12-6-4-11(20)5-7-12/h1-8,15-16H,9H2,(H,21,26)/t15-,16-/m1/s1
• InChIKey: FTNVGMBCGGIQIS-HZPDHXFCSA-N
• XLogP: 3.03
• 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	462.69
LogP ≤ 5	3.03
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,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide (CID 27866259) is 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide is O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1.

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

The InChIKey is FTNVGMBCGGIQIS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H13BrClN5O3/c19-10-2-1-3-13(8-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-12-6-4-11(20)5-7-12/h1-8,15-16H,9H2,(H,21,26)/t15-,16-/m1/s1.

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

2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 462.69 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 27866259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).