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

C19H15Cl2N5O4 — CID 41236611

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

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 41236611) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
• PubChem CID: 41236611
• Molecular Formula: C19H15Cl2N5O4
• Molecular Weight: 448.27 g/mol
• Exact Mass: 447.05
• IUPAC Name: 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1
• InChI: InChI=1S/C19H15Cl2N5O4/c1-30-12-5-3-11(4-6-12)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-14-7-2-10(20)8-13(14)21/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m1/s1
• InChIKey: SNRIGVKPWHHTOH-IAGOWNOFSA-N
• XLogP: 2.93
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.27
LogP ≤ 5	2.93
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-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide (CID 41236611) is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1.

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

The InChIKey is SNRIGVKPWHHTOH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c1-30-12-5-3-11(4-6-12)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-14-7-2-10(20)8-13(14)21/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m1/s1.

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

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 448.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 41236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).