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

C21H15ClFN5O3 — CID 98314306

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

(3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98314306) has the molecular formula C21H15ClFN5O3 and a molecular weight of 439.83 g/mol. Its IUPAC name is (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98314306
• Molecular Formula: C21H15ClFN5O3
• Molecular Weight: 439.83 g/mol
• Exact Mass: 439.08
• IUPAC Name: (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C21H15ClFN5O3/c1-11-16(24-19(31-11)12-2-4-13(22)5-3-12)10-27-18-17(25-26-27)20(29)28(21(18)30)15-8-6-14(23)7-9-15/h2-9,17-18H,10H2,1H3/t17-,18+/m1/s1
• InChIKey: PKPIKZQNILOOGZ-MSOLQXFVSA-N
• XLogP: 3.94
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.83
LogP ≤ 5	3.94
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 (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98314306) is (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1oc(-c2ccc(Cl)cc2)nc1CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.

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

The InChIKey is PKPIKZQNILOOGZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H15ClFN5O3/c1-11-16(24-19(31-11)12-2-4-13(22)5-3-12)10-27-18-17(25-26-27)20(29)28(21(18)30)15-8-6-14(23)7-9-15/h2-9,17-18H,10H2,1H3/t17-,18+/m1/s1.

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

(3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 439.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98314306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).