5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole

C14H15BrFN3O — CID 167940942

IUPAC5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole
SMILESC=CCc1c(Br)cccc1OCc1ncnn1CCF
InChIInChI=1S/C14H15BrFN3O/c1-2-4-11-12(15)5-3-6-13(11)20-9-14-17-10-18-19(14)8-7-16/h2-3,5-6,10H,1,4,7-9H2
InChIKeyKPGUOHKICAMDFZ-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.32
Rot. Bonds7

About 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole

5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole (PubChem CID 167940942) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole
PubChem CID167940942
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole
SMILESC=CCc1c(Br)cccc1OCc1ncnn1CCF
InChIInChI=1S/C14H15BrFN3O/c1-2-4-11-12(15)5-3-6-13(11)20-9-14-17-10-18-19(14)8-7-16/h2-3,5-6,10H,1,4,7-9H2
InChIKeyKPGUOHKICAMDFZ-UHFFFAOYSA-N
XLogP3.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole (CID 167940942) is 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole is C=CCc1c(Br)cccc1OCc1ncnn1CCF.
What is the InChIKey of 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole?
The InChIKey is KPGUOHKICAMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c1-2-4-11-12(15)5-3-6-13(11)20-9-14-17-10-18-19(14)8-7-16/h2-3,5-6,10H,1,4,7-9H2.
What are the key properties of 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole?
5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole has a molecular weight of 340.20 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 167940942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).