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

C21H20ClN5O3 — CID 41196505

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

2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 41196505) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 41196505
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)c1
• InChI: InChI=1S/C21H20ClN5O3/c1-11-4-5-13(3)16(8-11)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)14-7-6-12(2)15(22)9-14/h4-9,18-19H,10H2,1-3H3,(H,23,28)/t18-,19-/m1/s1
• InChIKey: VQXYRBRLTCWUPU-RTBURBONSA-N
• XLogP: 3.20
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	3.20
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-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 41196505) is 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)c1.

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

The InChIKey is VQXYRBRLTCWUPU-RTBURBONSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-11-4-5-13(3)16(8-11)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)14-7-6-12(2)15(22)9-14/h4-9,18-19H,10H2,1-3H3,(H,23,28)/t18-,19-/m1/s1.

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

2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 425.88 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 41196505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).