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

C19H16ClN5O3 — CID 51390815

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

2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 51390815) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 51390815
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C19H16ClN5O3/c1-11-5-7-14(8-6-11)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-13-4-2-3-12(20)9-13/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m1/s1
• InChIKey: ACCQGHIXOMPUAC-SJORKVTESA-N
• XLogP: 2.58
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	2.58
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,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide (CID 51390815) is 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide is Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(Cl)c3)C2=O)cc1.

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

The InChIKey is ACCQGHIXOMPUAC-SJORKVTESA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-5-7-14(8-6-11)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-13-4-2-3-12(20)9-13/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m1/s1.

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

2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 397.82 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 51390815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).