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

C19H15Cl2N5O3 — CID 98047007

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

2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 98047007) has the molecular formula C19H15Cl2N5O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 98047007
• Molecular Formula: C19H15Cl2N5O3
• Molecular Weight: 432.27 g/mol
• Exact Mass: 431.06
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl
• InChI: InChI=1S/C19H15Cl2N5O3/c1-10-2-7-13(8-14(10)21)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-12-5-3-11(20)4-6-12/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1
• InChIKey: SMDVEBCKRXXUSW-IRXDYDNUSA-N
• XLogP: 3.23
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.27
LogP ≤ 5	3.23
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,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide (CID 98047007) is 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide is Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)cc1Cl.

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

The InChIKey is SMDVEBCKRXXUSW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3/c1-10-2-7-13(8-14(10)21)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-12-5-3-11(20)4-6-12/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1.

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

2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 432.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98047007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).