(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H15FN4O2 — CID 30849180

About (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30849180) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 30849180
• Molecular Formula: C18H15FN4O2
• Molecular Weight: 338.34 g/mol
• Exact Mass: 338.12
• IUPAC Name: (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1cc(C)cc(N2C(=O)[C@@H]3N=NN(c4ccc(F)cc4)[C@H]3C2=O)c1
• InChI: InChI=1S/C18H15FN4O2/c1-10-7-11(2)9-14(8-10)22-17(24)15-16(18(22)25)23(21-20-15)13-5-3-12(19)4-6-13/h3-9,15-16H,1-2H3/t15-,16-/m1/s1
• InChIKey: XCYUTTDDGMZRKS-HZPDHXFCSA-N
• XLogP: 2.94
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.34
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30849180) is (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3N=NN(c4ccc(F)cc4)[C@H]3C2=O)c1.

What is the InChIKey of (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is XCYUTTDDGMZRKS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-10-7-11(2)9-14(8-10)22-17(24)15-16(18(22)25)23(21-20-15)13-5-3-12(19)4-6-13/h3-9,15-16H,1-2H3/t15-,16-/m1/s1.

What are the key properties of (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 338.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30849180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).