(3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H12ClFN6O3 — CID 98257096

About (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257096) has the molecular formula C19H12ClFN6O3 and a molecular weight of 426.80 g/mol. Its IUPAC name is (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257096
• Molecular Formula: C19H12ClFN6O3
• Molecular Weight: 426.80 g/mol
• Exact Mass: 426.06
• IUPAC Name: (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccccc3Cl)no2)C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C19H12ClFN6O3/c20-13-7-2-1-6-12(13)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)11-5-3-4-10(21)8-11/h1-8,15-16H,9H2/t15-,16+/m1/s1
• InChIKey: CUHQCEHUMXJEGL-CVEARBPZSA-N
• XLogP: 3.02
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.80
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257096) is (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccccc3Cl)no2)C(=O)N1c1cccc(F)c1.

What is the InChIKey of (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is CUHQCEHUMXJEGL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H12ClFN6O3/c20-13-7-2-1-6-12(13)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)11-5-3-4-10(21)8-11/h1-8,15-16H,9H2/t15-,16+/m1/s1.

What are the key properties of (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 426.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).