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

C12H13BrFN3O — CID 83233379

IUPAC5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6H2,1-2H3
InChIKeyARJUXFZXUDSVAI-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.34
Rot. Bonds4

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

5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 83233379) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID83233379
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3O/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6H2,1-2H3
InChIKeyARJUXFZXUDSVAI-UHFFFAOYSA-N
XLogP3.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
CID 79799765
1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 82003529
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
CID 83236459
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79888041
2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107739678
[1-(2-bromo-5-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317380
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79881908
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
4-[(3-bromo-4-fluorophenoxy)methyl]-1,3-oxazole
CID 163255013
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole (CID 83233379) is 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1COc1ccc(F)c(Br)c1.
What is the InChIKey of 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is ARJUXFZXUDSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole?
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 314.16 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 83233379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).