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

C23H22N6O4 — CID 98257127

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

(3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257127) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257127
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C23H22N6O4/c1-13(2)32-17-10-6-15(7-11-17)21-24-18(33-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-8-4-14(3)5-9-16/h4-11,13,19-20H,12H2,1-3H3/t19-,20-/m0/s1
• InChIKey: NZOALWAWVZAVKT-PMACEKPBSA-N
• XLogP: 3.33
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.33
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 (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257127) is (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-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-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@@H]3C2=O)cc1.

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

The InChIKey is NZOALWAWVZAVKT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-13(2)32-17-10-6-15(7-11-17)21-24-18(33-26-21)12-28-20-19(25-27-28)22(30)29(23(20)31)16-8-4-14(3)5-9-16/h4-11,13,19-20H,12H2,1-3H3/t19-,20-/m0/s1.

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

(3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 446.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).