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

C22H20N6O5 — CID 45499966

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

5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 45499966) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 45499966
• Molecular Formula: C22H20N6O5
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.15
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)cc1OC
• InChI: InChI=1S/C22H20N6O5/c1-12-5-4-6-13(9-12)20-23-17(33-25-20)11-27-19-18(24-26-27)21(29)28(22(19)30)14-7-8-15(31-2)16(10-14)32-3/h4-10,18-19H,11H2,1-3H3
• InChIKey: AXOPBPFEGRIBNL-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 45499966) is 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)cc1OC.

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

The InChIKey is AXOPBPFEGRIBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-12-5-4-6-13(9-12)20-23-17(33-25-20)11-27-19-18(24-26-27)21(29)28(22(19)30)14-7-8-15(31-2)16(10-14)32-3/h4-10,18-19H,11H2,1-3H3.

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

5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 448.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 45499966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).