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

C21H18N6O3 — CID 98188448

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

(3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98188448) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98188448
• Molecular Formula: C21H18N6O3
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.14
• IUPAC Name: (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)n2)cc1C
• InChI: InChI=1S/C21H18N6O3/c1-12-8-9-14(10-13(12)2)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)15-6-4-3-5-7-15/h3-10,17-18H,11H2,1-2H3/t17-,18-/m0/s1
• InChIKey: CGUDLPOXOACCTN-ROUUACIJSA-N
• XLogP: 2.85
• 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	402.41
LogP ≤ 5	2.85
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-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98188448) is (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)n2)cc1C.

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

The InChIKey is CGUDLPOXOACCTN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12-8-9-14(10-13(12)2)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)15-6-4-3-5-7-15/h3-10,17-18H,11H2,1-2H3/t17-,18-/m0/s1.

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

(3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 402.41 g/mol, XLogP of 2.85, 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-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98188448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).