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

C20H17ClFN5O4 — CID 98175753

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

2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98175753) has the molecular formula C20H17ClFN5O4 and a molecular weight of 445.84 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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide
• PubChem CID: 98175753
• Molecular Formula: C20H17ClFN5O4
• Molecular Weight: 445.84 g/mol
• Exact Mass: 445.10
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C20H17ClFN5O4/c1-2-31-13-6-3-11(4-7-13)23-16(28)10-26-18-17(24-25-26)19(29)27(20(18)30)12-5-8-15(22)14(21)9-12/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m0/s1
• InChIKey: QULHZFYIYZOCNT-ROUUACIJSA-N
• XLogP: 2.81
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.84
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide (CID 98175753) is 2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)cc1.

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-(4-ethoxyphenyl)acetamide?

The InChIKey is QULHZFYIYZOCNT-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17ClFN5O4/c1-2-31-13-6-3-11(4-7-13)23-16(28)10-26-18-17(24-25-26)19(29)27(20(18)30)12-5-8-15(22)14(21)9-12/h3-9,17-18H,2,10H2,1H3,(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-(4-ethoxyphenyl)acetamide?

2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 445.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98175753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).