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

C18H12ClF2N5O3 — CID 98203872

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

2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 98203872) has the molecular formula C18H12ClF2N5O3 and a molecular weight of 419.78 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 98203872
• Molecular Formula: C18H12ClF2N5O3
• Molecular Weight: 419.78 g/mol
• Exact Mass: 419.06
• IUPAC Name: 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccccc1Cl
• InChI: InChI=1S/C18H12ClF2N5O3/c19-10-3-1-2-4-13(10)22-14(27)8-25-16-15(23-24-25)17(28)26(18(16)29)9-5-6-11(20)12(21)7-9/h1-7,15-16H,8H2,(H,22,27)/t15-,16-/m0/s1
• InChIKey: KKIUKGZKRXDUTM-HOTGVXAUSA-N
• XLogP: 2.55
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.78
LogP ≤ 5	2.55
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)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide (CID 98203872) is 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccccc1Cl.

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

The InChIKey is KKIUKGZKRXDUTM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H12ClF2N5O3/c19-10-3-1-2-4-13(10)22-14(27)8-25-16-15(23-24-25)17(28)26(18(16)29)9-5-6-11(20)12(21)7-9/h1-7,15-16H,8H2,(H,22,27)/t15-,16-/m0/s1.

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

2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 419.78 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 98203872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).