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

C20H14ClFN6O3 — CID 98186043

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

(3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98186043) has the molecular formula C20H14ClFN6O3 and a molecular weight of 440.82 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98186043
• Molecular Formula: C20H14ClFN6O3
• Molecular Weight: 440.82 g/mol
• Exact Mass: 440.08
• IUPAC Name: (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@@H]3C2=O)cc1F
• InChI: InChI=1S/C20H14ClFN6O3/c1-10-2-7-13(8-14(10)22)28-19(29)16-17(20(28)30)27(26-24-16)9-15-23-18(25-31-15)11-3-5-12(21)6-4-11/h2-8,16-17H,9H2,1H3/t16-,17-/m0/s1
• InChIKey: GNFSHBYXGHMDAH-IRXDYDNUSA-N
• XLogP: 3.33
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.82
LogP ≤ 5	3.33
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,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98186043) is (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@@H]3C2=O)cc1F.

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

The InChIKey is GNFSHBYXGHMDAH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H14ClFN6O3/c1-10-2-7-13(8-14(10)22)28-19(29)16-17(20(28)30)27(26-24-16)9-15-23-18(25-31-15)11-3-5-12(21)6-4-11/h2-8,16-17H,9H2,1H3/t16-,17-/m0/s1.

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

(3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 440.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98186043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).