5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole

C11H11BrFN3O — CID 81331786

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFN3O/c1-2-16-11(14-7-15-16)6-17-10-4-8(12)3-9(13)5-10/h3-5,7H,2,6H2,1H3
InChIKeyZYRZAWLJFOGPHP-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.78
Rot. Bonds4

About 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole

5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole (PubChem CID 81331786) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole
PubChem CID81331786
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFN3O/c1-2-16-11(14-7-15-16)6-17-10-4-8(12)3-9(13)5-10/h3-5,7H,2,6H2,1H3
InChIKeyZYRZAWLJFOGPHP-UHFFFAOYSA-N
XLogP2.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81331669
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63771178
(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
CID 107720517
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013822
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891622
5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
CID 81331692
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline
CID 79054436
1-bromo-3-(2-ethylsulfanylethoxy)-5-fluorobenzene
CID 115967756

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole (CID 81331786) is 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is ZYRZAWLJFOGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-2-16-11(14-7-15-16)6-17-10-4-8(12)3-9(13)5-10/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole?
5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 300.13 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 81331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).