4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole

C13H16FN3O — CID 112719741

IUPAC4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole
SMILESCCCOc1ccc(F)cc1CCc1cn[nH]n1
InChIInChI=1S/C13H16FN3O/c1-2-7-18-13-6-4-11(14)8-10(13)3-5-12-9-15-17-16-12/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16,17)
InChIKeyREFPIXBYEDJFIJ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.52
Rot. Bonds6

About 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole

4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole (PubChem CID 112719741) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole
PubChem CID112719741
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole
SMILESCCCOc1ccc(F)cc1CCc1cn[nH]n1
InChIInChI=1S/C13H16FN3O/c1-2-7-18-13-6-4-11(14)8-10(13)3-5-12-9-15-17-16-12/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16,17)
InChIKeyREFPIXBYEDJFIJ-UHFFFAOYSA-N
XLogP2.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-tert-butyl-2-propoxyphenyl)ethyl]-2H-triazole
CID 112718941
1-(5-fluoro-2-propoxyphenyl)heptane-3,4-diol
CID 83944242
5-(5-fluoro-2-propoxyphenyl)pentane-2,3-diol
CID 83944238
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
6-(5-fluoro-2-propoxyphenyl)hexan-3-amine
CID 83944180
1-[3-(5-fluoro-2-propoxyphenyl)propyl]piperazine
CID 83944159
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
CID 174591366
CID 174591366
propan-2-yl 2-(5-fluoro-2-propoxyphenyl)acetate
CID 82551406
[2-(3-fluorophenyl)-5-propoxy-4-pyridinyl]methanamine
CID 132588928
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole (CID 112719741) is 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole is CCCOc1ccc(F)cc1CCc1cn[nH]n1.
What is the InChIKey of 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole?
The InChIKey is REFPIXBYEDJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-7-18-13-6-4-11(14)8-10(13)3-5-12-9-15-17-16-12/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole?
4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole has a molecular weight of 249.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole is sourced from PubChem (CID 112719741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).