[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C6H2Cl3FN6O — CID 69381701

IUPAC[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(F)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl3FN6O/c7-6(8,9)3-13-4(10)14-16(3)5(17)15-2-11-1-12-15/h1-2H
InChIKeyXDBKWXXMYAZBCU-UHFFFAOYSA-N
MW299.48 g/mol
LogP1.35
Rot. Bonds

About [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381701) has the molecular formula C6H2Cl3FN6O and a molecular weight of 299.48 g/mol. Its IUPAC name is [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381701
Molecular FormulaC6H2Cl3FN6O
Molecular Weight299.48 g/mol
Exact Mass297.93
IUPAC Name[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(F)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl3FN6O/c7-6(8,9)3-13-4(10)14-16(3)5(17)15-2-11-1-12-15/h1-2H
InChIKeyXDBKWXXMYAZBCU-UHFFFAOYSA-N
XLogP1.35
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381701) is [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(F)nc1C(Cl)(Cl)Cl.
What is the InChIKey of [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is XDBKWXXMYAZBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3FN6O/c7-6(8,9)3-13-4(10)14-16(3)5(17)15-2-11-1-12-15/h1-2H.
What are the key properties of [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 299.48 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).