(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H15FN4O2 — CID 92880013

About (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92880013) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 92880013
• Molecular Formula: C19H15FN4O2
• Molecular Weight: 350.35 g/mol
• Exact Mass: 350.12
• IUPAC Name: (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H15FN4O2/c20-13-5-8-14(9-6-13)24-17-16(21-22-24)18(25)23(19(17)26)15-7-4-11-2-1-3-12(11)10-15/h4-10,16-17H,1-3H2/t16-,17-/m1/s1
• InChIKey: AOJNWZILBPWJHN-IAGOWNOFSA-N
• XLogP: 2.81
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.35
LogP ≤ 5	2.81
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-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92880013) is (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2.

What is the InChIKey of (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is AOJNWZILBPWJHN-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H15FN4O2/c20-13-5-8-14(9-6-13)24-17-16(21-22-24)18(25)23(19(17)26)15-7-4-11-2-1-3-12(11)10-15/h4-10,16-17H,1-3H2/t16-,17-/m1/s1.

What are the key properties of (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 350.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92880013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).