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

C22H23N5O3 — CID 98175908

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

2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 98175908) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 98175908
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)c(C)c1
• InChI: InChI=1S/C22H23N5O3/c1-12-5-8-17(15(4)9-12)23-18(28)11-26-20-19(24-25-26)21(29)27(22(20)30)16-7-6-13(2)14(3)10-16/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20-/m0/s1
• InChIKey: ZZEUCFPIZWWQHY-PMACEKPBSA-N
• XLogP: 2.85
• 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	405.46
LogP ≤ 5	2.85
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-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide (CID 98175908) is 2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide.

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

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

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

The InChIKey is ZZEUCFPIZWWQHY-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12-5-8-17(15(4)9-12)23-18(28)11-26-20-19(24-25-26)21(29)27(22(20)30)16-7-6-13(2)14(3)10-16/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20-/m0/s1.

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

2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.85, 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-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 98175908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).