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

C21H21N5O4 — CID 7245498

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

2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 7245498) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 7245498
• Molecular Formula: C21H21N5O4
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.16
• IUPAC Name: 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C21H21N5O4/c1-3-30-16-10-8-15(9-11-16)26-20(28)18-19(21(26)29)25(24-23-18)12-17(27)22-14-6-4-13(2)5-7-14/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19+/m1/s1
• InChIKey: PZXVJEZOCFYRKE-MOPGFXCFSA-N
• XLogP: 2.33
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.33
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,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 7245498) is 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3)C2=O)cc1.

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

The InChIKey is PZXVJEZOCFYRKE-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-3-30-16-10-8-15(9-11-16)26-20(28)18-19(21(26)29)25(24-23-18)12-17(27)22-14-6-4-13(2)5-7-14/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19+/m1/s1.

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

2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7245498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).