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

C20H18BrN5O3 — CID 98203655

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

2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 98203655) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 98203655
• Molecular Formula: C20H18BrN5O3
• Molecular Weight: 456.30 g/mol
• Exact Mass: 455.06
• IUPAC Name: 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1C
• InChI: InChI=1S/C20H18BrN5O3/c1-11-4-3-5-15(12(11)2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-8-6-13(21)7-9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m1/s1
• InChIKey: GDDZDMSMLCUVQJ-QZTJIDSGSA-N
• XLogP: 3.00
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.30
LogP ≤ 5	3.00
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-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 98203655) is 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1C.

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

The InChIKey is GDDZDMSMLCUVQJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-11-4-3-5-15(12(11)2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-8-6-13(21)7-9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m1/s1.

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

2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 456.30 g/mol, XLogP of 3.00, 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-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 98203655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).