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

C18H14FN5O3 — CID 27866227

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

2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide (PubChem CID 27866227) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
• PubChem CID: 27866227
• Molecular Formula: C18H14FN5O3
• Molecular Weight: 367.34 g/mol
• Exact Mass: 367.11
• IUPAC Name: 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
• SMILES: O=C(CN1N=N[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21)Nc1ccccc1
• InChI: InChI=1S/C18H14FN5O3/c19-11-5-4-8-13(9-11)24-17(26)15-16(18(24)27)23(22-21-15)10-14(25)20-12-6-2-1-3-7-12/h1-9,15-16H,10H2,(H,20,25)/t15-,16+/m1/s1
• InChIKey: UZSNMXSIOZYJFM-CVEARBPZSA-N
• XLogP: 1.76
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.34
LogP ≤ 5	1.76
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-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide (CID 27866227) is 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide is O=C(CN1N=N[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21)Nc1ccccc1.

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

The InChIKey is UZSNMXSIOZYJFM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H14FN5O3/c19-11-5-4-8-13(9-11)24-17(26)15-16(18(24)27)23(22-21-15)10-14(25)20-12-6-2-1-3-7-12/h1-9,15-16H,10H2,(H,20,25)/t15-,16+/m1/s1.

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

2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide has a molecular weight of 367.34 g/mol, XLogP of 1.76, 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-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 27866227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).