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

C21H20ClN5O4 — CID 92762730

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

2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 92762730) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 92762730
• Molecular Formula: C21H20ClN5O4
• Molecular Weight: 441.88 g/mol
• Exact Mass: 441.12
• IUPAC Name: 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-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(C)c(Cl)c4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C21H20ClN5O4/c1-3-31-15-8-5-13(6-9-15)23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)14-7-4-12(2)16(22)10-14/h4-10,18-19H,3,11H2,1-2H3,(H,23,28)/t18-,19-/m1/s1
• InChIKey: KJLGEKYFJFYNQY-RTBURBONSA-N
• XLogP: 2.98
• 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	441.88
LogP ≤ 5	2.98
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-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 92762730) is 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-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(C)c(Cl)c4)C(=O)[C@@H]32)cc1.

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

The InChIKey is KJLGEKYFJFYNQY-RTBURBONSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-3-31-15-8-5-13(6-9-15)23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)14-7-4-12(2)16(22)10-14/h4-10,18-19H,3,11H2,1-2H3,(H,23,28)/t18-,19-/m1/s1.

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

2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 441.88 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 92762730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).