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

C22H19ClN6O5 — CID 30849172

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

(3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30849172) has the molecular formula C22H19ClN6O5 and a molecular weight of 482.88 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 30849172
• Molecular Formula: C22H19ClN6O5
• Molecular Weight: 482.88 g/mol
• Exact Mass: 482.11
• IUPAC Name: (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)cc1OC
• InChI: InChI=1S/C22H19ClN6O5/c1-3-33-15-8-7-12(9-16(15)32-2)20-24-17(34-26-20)11-28-19-18(25-27-28)21(30)29(22(19)31)14-6-4-5-13(23)10-14/h4-10,18-19H,3,11H2,1-2H3/t18-,19+/m1/s1
• InChIKey: BYZZEYIZPGGQMZ-MOPGFXCFSA-N
• XLogP: 3.29
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.88
LogP ≤ 5	3.29
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,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30849172) is (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)cc1OC.

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

The InChIKey is BYZZEYIZPGGQMZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H19ClN6O5/c1-3-33-15-8-7-12(9-16(15)32-2)20-24-17(34-26-20)11-28-19-18(25-27-28)21(30)29(22(19)31)14-6-4-5-13(23)10-14/h4-10,18-19H,3,11H2,1-2H3/t18-,19+/m1/s1.

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

(3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 482.88 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(3-chlorophenyl)-3-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30849172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).