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

C21H20ClN5O3 — CID 41236624

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

2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 41236624) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 41236624
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(Cl)ccc4C)[C@H]3C2=O)cc1
• InChI: InChI=1S/C21H20ClN5O3/c1-3-13-5-8-15(9-6-13)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-16-10-14(22)7-4-12(16)2/h4-10,18-19H,3,11H2,1-2H3,(H,23,28)/t18-,19-/m1/s1
• InChIKey: OGQJSDUMFACIJX-RTBURBONSA-N
• XLogP: 3.14
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	3.14
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-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (CID 41236624) is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(Cl)ccc4C)[C@H]3C2=O)cc1.

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

The InChIKey is OGQJSDUMFACIJX-RTBURBONSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-3-13-5-8-15(9-6-13)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-16-10-14(22)7-4-12(16)2/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-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 425.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 41236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).