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

C20H18ClN5O3 — CID 2135699

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

2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 2135699) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 2135699
• Molecular Formula: C20H18ClN5O3
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.11
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C20H18ClN5O3/c1-11-6-12(2)8-14(7-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)15-5-3-4-13(21)9-15/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: RJWXASRMJCXCFM-ROUUACIJSA-N
• XLogP: 2.89
• 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	411.85
LogP ≤ 5	2.89
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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide (CID 2135699) is 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c1.

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

The InChIKey is RJWXASRMJCXCFM-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-11-6-12(2)8-14(7-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)15-5-3-4-13(21)9-15/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m0/s1.

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

2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 411.85 g/mol, XLogP of 2.89, 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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2135699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).