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

C23H22N6O3 — CID 53017879

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

3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 53017879) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 53017879
• Molecular Formula: C23H22N6O3
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1cccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)c1
• InChI: InChI=1S/C23H22N6O3/c1-13(2)15-7-9-17(10-8-15)29-22(30)19-20(23(29)31)28(27-25-19)12-18-24-21(26-32-18)16-6-4-5-14(3)11-16/h4-11,13,19-20H,12H2,1-3H3
• InChIKey: TVUGXNSNLUQMCS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 53017879) is 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)c1.

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

The InChIKey is TVUGXNSNLUQMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-13(2)15-7-9-17(10-8-15)29-22(30)19-20(23(29)31)28(27-25-19)12-18-24-21(26-32-18)16-6-4-5-14(3)11-16/h4-11,13,19-20H,12H2,1-3H3.

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

3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 430.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 53017879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).