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

C19H15ClFN5O4 — CID 98203770

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

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 98203770) has the molecular formula C19H15ClFN5O4 and a molecular weight of 431.81 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
• PubChem CID: 98203770
• Molecular Formula: C19H15ClFN5O4
• Molecular Weight: 431.81 g/mol
• Exact Mass: 431.08
• IUPAC Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C19H15ClFN5O4/c1-30-14-7-2-10(20)8-13(14)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)12-5-3-11(21)4-6-12/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1
• InChIKey: VUVKKZUXXQAZDA-IRXDYDNUSA-N
• XLogP: 2.42
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.81
LogP ≤ 5	2.42
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-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 98203770) is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.

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

The InChIKey is VUVKKZUXXQAZDA-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H15ClFN5O4/c1-30-14-7-2-10(20)8-13(14)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)12-5-3-11(21)4-6-12/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1.

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

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 431.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 98203770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).