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

C22H23N5O3 — CID 98047026

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

2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 98047026) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 98047026
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C22H23N5O3/c1-13(2)15-7-9-17(10-8-15)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-16-6-4-5-14(3)11-16/h4-11,13,19-20H,12H2,1-3H3,(H,23,28)/t19-,20-/m0/s1
• InChIKey: YNXOMGWSCCGCTE-PMACEKPBSA-N
• XLogP: 3.05
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	3.05
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)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide (CID 98047026) is 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)c1.

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

The InChIKey is YNXOMGWSCCGCTE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13(2)15-7-9-17(10-8-15)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-16-6-4-5-14(3)11-16/h4-11,13,19-20H,12H2,1-3H3,(H,23,28)/t19-,20-/m0/s1.

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

2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 98047026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).