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

C20H19N5O4 — CID 7245702

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

2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 7245702) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 7245702
• Molecular Formula: C20H19N5O4
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.14
• IUPAC Name: 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C20H19N5O4/c1-12-3-7-14(8-4-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-5-9-15(29-2)10-6-13/h3-10,17-18H,11H2,1-2H3,(H,21,26)/t17-,18-/m1/s1
• InChIKey: KUAIUTGVYVQQFX-QZTJIDSGSA-N
• XLogP: 1.94
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 7245702) is 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1.

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

The InChIKey is KUAIUTGVYVQQFX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-3-7-14(8-4-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-5-9-15(29-2)10-6-13/h3-10,17-18H,11H2,1-2H3,(H,21,26)/t17-,18-/m1/s1.

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

2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 393.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7245702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).