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

C20H18FN5O3 — CID 98046182

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

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 98046182) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 98046182
• Molecular Formula: C20H18FN5O3
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C20H18FN5O3/c1-2-12-3-7-14(8-4-12)22-16(27)11-25-18-17(23-24-25)19(28)26(20(18)29)15-9-5-13(21)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: SPVFODXQFWJQIR-ROUUACIJSA-N
• XLogP: 2.32
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	2.32
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-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide (CID 98046182) is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1.

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

The InChIKey is SPVFODXQFWJQIR-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-2-12-3-7-14(8-4-12)22-16(27)11-25-18-17(23-24-25)19(28)26(20(18)29)15-9-5-13(21)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1.

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

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 395.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 98046182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).