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

C24H22ClN5O3 — CID 98314268

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

(3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98314268) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98314268
• Molecular Formula: C24H22ClN5O3
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.14
• IUPAC Name: (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1oc(-c2cccc(Cl)c2)nc1CN1N=N[C@@H]2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C24H22ClN5O3/c1-13(2)15-7-9-18(10-8-15)30-23(31)20-21(24(30)32)29(28-27-20)12-19-14(3)33-22(26-19)16-5-4-6-17(25)11-16/h4-11,13,20-21H,12H2,1-3H3/t20-,21+/m0/s1
• InChIKey: HMBFGCILKAITAL-LEWJYISDSA-N
• XLogP: 4.92
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	4.92
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 (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98314268) is (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1oc(-c2cccc(Cl)c2)nc1CN1N=N[C@@H]2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]21.

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

The InChIKey is HMBFGCILKAITAL-LEWJYISDSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-13(2)15-7-9-18(10-8-15)30-23(31)20-21(24(30)32)29(28-27-20)12-19-14(3)33-22(26-19)16-5-4-6-17(25)11-16/h4-11,13,20-21H,12H2,1-3H3/t20-,21+/m0/s1.

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

(3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 463.93 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98314268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).