3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C23H20ClN5O3 — CID 18592152

About 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 18592152) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 18592152
• Molecular Formula: C23H20ClN5O3
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(Cl)c5)oc4C)C3C2=O)cc1
• InChI: InChI=1S/C23H20ClN5O3/c1-3-14-7-9-17(10-8-14)29-22(30)19-20(23(29)31)28(27-26-19)12-18-13(2)32-21(25-18)15-5-4-6-16(24)11-15/h4-11,19-20H,3,12H2,1-2H3
• InChIKey: ZQFGLDHDDDFFBE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 18592152) is 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(Cl)c5)oc4C)C3C2=O)cc1.

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

The InChIKey is ZQFGLDHDDDFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-3-14-7-9-17(10-8-14)29-22(30)19-20(23(29)31)28(27-26-19)12-18-13(2)32-21(25-18)15-5-4-6-16(24)11-15/h4-11,19-20H,3,12H2,1-2H3.

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

3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 449.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 18592152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).