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

C22H20N6O4 — CID 94199252

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

(3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 94199252) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-ethoxyphenyl)-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: (3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 94199252
• Molecular Formula: C22H20N6O4
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.15
• IUPAC Name: (3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@H]3C2=O)cc1
• InChI: InChI=1S/C22H20N6O4/c1-3-31-15-10-8-14(9-11-15)28-21(29)18-19(22(28)30)27(26-24-18)12-17-23-20(25-32-17)16-7-5-4-6-13(16)2/h4-11,18-19H,3,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: RAQZNTBLWZQURI-RBUKOAKNSA-N
• XLogP: 2.94
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-ethoxyphenyl)-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 (3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 94199252) is (3aR,6aS)-5-(4-ethoxyphenyl)-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 (3aR,6aS)-5-(4-ethoxyphenyl)-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 (3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@H]3C2=O)cc1.

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

The InChIKey is RAQZNTBLWZQURI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-3-31-15-10-8-14(9-11-15)28-21(29)18-19(22(28)30)27(26-24-18)12-17-23-20(25-32-17)16-7-5-4-6-13(16)2/h4-11,18-19H,3,12H2,1-2H3/t18-,19+/m0/s1.

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

(3aR,6aS)-5-(4-ethoxyphenyl)-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 432.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(4-ethoxyphenyl)-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 94199252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).