1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole

C11H12F3N5O — CID 167421997

IUPAC1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole
SMILESFc1nnn(C(F)F)c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C11H12F3N5O/c12-10-9(19(11(13)14)17-16-10)7-5-15-18(6-7)8-3-1-2-4-20-8/h5-6,8,11H,1-4H2
InChIKeyXXLMJAINRLTKGM-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.37
Rot. Bonds3

About 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole

1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole (PubChem CID 167421997) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole
PubChem CID167421997
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole
SMILESFc1nnn(C(F)F)c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C11H12F3N5O/c12-10-9(19(11(13)14)17-16-10)7-5-15-18(6-7)8-3-1-2-4-20-8/h5-6,8,11H,1-4H2
InChIKeyXXLMJAINRLTKGM-UHFFFAOYSA-N
XLogP2.37
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole?
The IUPAC name of 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole (CID 167421997) is 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole.
What is the SMILES notation for 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole?
The canonical SMILES for 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole is Fc1nnn(C(F)F)c1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole?
The InChIKey is XXLMJAINRLTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c12-10-9(19(11(13)14)17-16-10)7-5-15-18(6-7)8-3-1-2-4-20-8/h5-6,8,11H,1-4H2.
What are the key properties of 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole?
1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole has a molecular weight of 287.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-fluoro-5-[1-(oxan-2-yl)pyrazol-4-yl]triazole is sourced from PubChem (CID 167421997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).