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

C10H7FN4O2 — CID 112708429

IUPAC3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1NC(=O)C2C1N=NN2c1cccc(F)c1
InChIInChI=1S/C10H7FN4O2/c11-5-2-1-3-6(4-5)15-8-7(13-14-15)9(16)12-10(8)17/h1-4,7-8H,(H,12,16,17)
InChIKeyZMSRQJYJOJDMHQ-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.41
Rot. Bonds1

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

3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 112708429) has the molecular formula C10H7FN4O2 and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID112708429
Molecular FormulaC10H7FN4O2
Molecular Weight234.19 g/mol
Exact Mass234.06
IUPAC Name3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1NC(=O)C2C1N=NN2c1cccc(F)c1
InChIInChI=1S/C10H7FN4O2/c11-5-2-1-3-6(4-5)15-8-7(13-14-15)9(16)12-10(8)17/h1-4,7-8H,(H,12,16,17)
InChIKeyZMSRQJYJOJDMHQ-UHFFFAOYSA-N
XLogP0.41
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990
(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188516
(3aS,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(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
(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185684
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369125
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
1-(3-fluorophenyl)-2,4-dihydro-1,2,4-triazin-3-one
CID 67898277

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 112708429) is 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1NC(=O)C2C1N=NN2c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is ZMSRQJYJOJDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O2/c11-5-2-1-3-6(4-5)15-8-7(13-14-15)9(16)12-10(8)17/h1-4,7-8H,(H,12,16,17).
What are the key properties of 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 234.19 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 112708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).