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

C21H21N5O3 — CID 98196989

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

2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 98196989) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 98196989
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C21H21N5O3/c1-12-5-4-6-15(8-12)22-17(27)11-25-19-18(23-24-25)20(28)26(21(19)29)16-9-13(2)7-14(3)10-16/h4-10,18-19H,11H2,1-3H3,(H,22,27)/t18-,19-/m0/s1
• InChIKey: YFCBCBBFPDTAFR-OALUTQOASA-N
• XLogP: 2.54
• 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	391.43
LogP ≤ 5	2.54
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-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide (CID 98196989) is 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)c1.

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

The InChIKey is YFCBCBBFPDTAFR-OALUTQOASA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-5-4-6-15(8-12)22-17(27)11-25-19-18(23-24-25)20(28)26(21(19)29)16-9-13(2)7-14(3)10-16/h4-10,18-19H,11H2,1-3H3,(H,22,27)/t18-,19-/m0/s1.

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

2-[(3aS,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.54, 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-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 98196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).