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

C20H17ClFN5O3 — CID 41171315

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

2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 41171315) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 41171315
• Molecular Formula: C20H17ClFN5O3
• Molecular Weight: 429.84 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C20H17ClFN5O3/c1-10-3-4-11(2)15(7-10)23-16(28)9-26-18-17(24-25-26)19(29)27(20(18)30)12-5-6-14(22)13(21)8-12/h3-8,17-18H,9H2,1-2H3,(H,23,28)/t17-,18-/m0/s1
• InChIKey: KKRBFDSAVBOGQW-ROUUACIJSA-N
• XLogP: 3.03
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.84
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-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 41171315) is 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1.

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

The InChIKey is KKRBFDSAVBOGQW-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-10-3-4-11(2)15(7-10)23-16(28)9-26-18-17(24-25-26)19(29)27(20(18)30)12-5-6-14(22)13(21)8-12/h3-8,17-18H,9H2,1-2H3,(H,23,28)/t17-,18-/m0/s1.

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

2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 429.84 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-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 41171315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).