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

C21H20ClN5O3 — CID 41196430

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

2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 41196430) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 41196430
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)NCc4ccc(Cl)cc4)[C@H]3C2=O)c1
• InChI: InChI=1S/C21H20ClN5O3/c1-12-7-13(2)9-16(8-12)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-10-14-3-5-15(22)6-4-14/h3-9,18-19H,10-11H2,1-2H3,(H,23,28)/t18-,19+/m0/s1
• InChIKey: BPMSTXSKQLSXFT-RBUKOAKNSA-N
• XLogP: 2.57
• 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	425.88
LogP ≤ 5	2.57
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-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 41196430) is 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)NCc4ccc(Cl)cc4)[C@H]3C2=O)c1.

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

The InChIKey is BPMSTXSKQLSXFT-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-12-7-13(2)9-16(8-12)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-10-14-3-5-15(22)6-4-14/h3-9,18-19H,10-11H2,1-2H3,(H,23,28)/t18-,19+/m0/s1.

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

2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 425.88 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 41196430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).