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

C22H20N6O5 — CID 98187096

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

(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98187096) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98187096
• Molecular Formula: C22H20N6O5
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.15
• IUPAC Name: (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C22H20N6O5/c1-12-6-4-5-7-14(12)20-23-17(33-25-20)11-27-19-18(24-26-27)21(29)28(22(19)30)13-8-9-15(31-2)16(10-13)32-3/h4-10,18-19H,11H2,1-3H3/t18-,19-/m0/s1
• InChIKey: ZKPRPZXTLSJEIQ-OALUTQOASA-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 (3aS,6aS)-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98187096) is (3aS,6aS)-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@@H]3C2=O)cc1OC.

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

The InChIKey is ZKPRPZXTLSJEIQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H20N6O5/c1-12-6-4-5-7-14(12)20-23-17(33-25-20)11-27-19-18(24-26-27)21(29)28(22(19)30)13-8-9-15(31-2)16(10-13)32-3/h4-10,18-19H,11H2,1-3H3/t18-,19-/m0/s1.

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

(3aS,6aS)-5-(3,4-dimethoxyphenyl)-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 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 (3aS,6aS)-5-(3,4-dimethoxyphenyl)-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 98187096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).