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

C20H15FN6O3 — CID 98257086

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

(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257086) has the molecular formula C20H15FN6O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257086
• Molecular Formula: C20H15FN6O3
• Molecular Weight: 406.38 g/mol
• Exact Mass: 406.12
• IUPAC Name: (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccccc1-c1noc(CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)n1
• InChI: InChI=1S/C20H15FN6O3/c1-11-5-2-3-8-14(11)18-22-15(30-24-18)10-26-17-16(23-25-26)19(28)27(20(17)29)13-7-4-6-12(21)9-13/h2-9,16-17H,10H2,1H3/t16-,17-/m0/s1
• InChIKey: PWDGKLFNASUVCV-IRXDYDNUSA-N
• XLogP: 2.68
• 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	406.38
LogP ≤ 5	2.68
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)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257086) is (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccccc1-c1noc(CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)n1.

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

The InChIKey is PWDGKLFNASUVCV-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H15FN6O3/c1-11-5-2-3-8-14(11)18-22-15(30-24-18)10-26-17-16(23-25-26)19(28)27(20(17)29)13-7-4-6-12(21)9-13/h2-9,16-17H,10H2,1H3/t16-,17-/m0/s1.

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

(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 406.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).