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

C17H13FN4O2 — CID 46377129

IUPAC3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3N=NN(c4cccc(F)c4)C3C2=O)cc1
InChIInChI=1S/C17H13FN4O2/c1-10-5-7-12(8-6-10)21-16(23)14-15(17(21)24)22(20-19-14)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3
InChIKeyVURXRCDIASJSKZ-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.63
Rot. Bonds2

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

3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46377129) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID46377129
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3N=NN(c4cccc(F)c4)C3C2=O)cc1
InChIInChI=1S/C17H13FN4O2/c1-10-5-7-12(8-6-10)21-16(23)14-15(17(21)24)22(20-19-14)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3
InChIKeyVURXRCDIASJSKZ-UHFFFAOYSA-N
XLogP2.63
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46377129) is 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)C3N=NN(c4cccc(F)c4)C3C2=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VURXRCDIASJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c1-10-5-7-12(8-6-10)21-16(23)14-15(17(21)24)22(20-19-14)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 324.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46377129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).