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

C20H18FN5O3 — CID 7028974

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

2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 7028974) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 7028974
• Molecular Formula: C20H18FN5O3
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C20H18FN5O3/c1-2-12-6-8-15(9-7-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-14-5-3-4-13(21)10-14/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: CZJMLHDWYJBVTC-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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (CID 7028974) is 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@@H]3C2=O)cc1.

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

The InChIKey is CZJMLHDWYJBVTC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-2-12-6-8-15(9-7-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-14-5-3-4-13(21)10-14/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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7028974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).