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

C21H21N5O3 — CID 98207986

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

2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 98207986) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-ethylphenyl)-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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 98207986
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C21H21N5O3/c1-3-14-6-10-16(11-7-14)26-20(28)18-19(21(26)29)25(24-23-18)12-17(27)22-15-8-4-13(2)5-9-15/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19+/m1/s1
• InChIKey: HDIOEOFCYZTHJD-MOPGFXCFSA-N
• XLogP: 2.49
• 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	391.43
LogP ≤ 5	2.49
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,6aR)-5-(4-ethylphenyl)-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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 98207986) is 2-[(3aS,6aR)-5-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is CCc1ccc(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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is HDIOEOFCYZTHJD-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-3-14-6-10-16(11-7-14)26-20(28)18-19(21(26)29)25(24-23-18)12-17(27)22-15-8-4-13(2)5-9-15/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-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 98207986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).