5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole

C11H9F4N3O — CID 99830918

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4N3O/c1-18-10(16-6-17-18)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyAAIDAEJFXTYFFW-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.55
Rot. Bonds3

About 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole

5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole (PubChem CID 99830918) has the molecular formula C11H9F4N3O and a molecular weight of 275.20 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
PubChem CID99830918
Molecular FormulaC11H9F4N3O
Molecular Weight275.20 g/mol
Exact Mass275.07
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4N3O/c1-18-10(16-6-17-18)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyAAIDAEJFXTYFFW-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole (CID 99830918) is 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole is Cn1ncnc1COc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is AAIDAEJFXTYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O/c1-18-10(16-6-17-18)5-19-7-2-3-9(12)8(4-7)11(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole?
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 275.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 99830918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).