5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole

C11H9F4N3 — CID 122539191

IUPAC5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9F4N3/c1-6(10-16-5-17-18-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyGHNCPWFEHHDACX-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.11
Rot. Bonds2

About 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole

5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole (PubChem CID 122539191) has the molecular formula C11H9F4N3 and a molecular weight of 259.21 g/mol. Its IUPAC name is 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole
PubChem CID122539191
Molecular FormulaC11H9F4N3
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9F4N3/c1-6(10-16-5-17-18-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyGHNCPWFEHHDACX-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole (CID 122539191) is 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole is CC(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole?
The InChIKey is GHNCPWFEHHDACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3/c1-6(10-16-5-17-18-10)8-3-2-7(4-9(8)12)11(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole?
5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole has a molecular weight of 259.21 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 122539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).