5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole

C13H15ClFN3O — CID 112613661

IUPAC5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1c(F)cccc1CCl
InChIInChI=1S/C13H15ClFN3O/c1-9(2)18-12(16-8-17-18)7-19-13-10(6-14)4-3-5-11(13)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDGJDEBBUUXSKBI-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.32
Rot. Bonds5

About 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 112613661) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID112613661
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1COc1c(F)cccc1CCl
InChIInChI=1S/C13H15ClFN3O/c1-9(2)18-12(16-8-17-18)7-19-13-10(6-14)4-3-5-11(13)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDGJDEBBUUXSKBI-UHFFFAOYSA-N
XLogP3.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine
CID 115958583
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
N-[[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 115955140
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
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
2-bromo-1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-fluorobenzene
CID 112613624
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79881908
1-(chloromethyl)-2-[(4-ethylphenyl)methoxy]-3-fluorobenzene
CID 112613649
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-methylpyridine
CID 112650732

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole (CID 112613661) is 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1COc1c(F)cccc1CCl.
What is the InChIKey of 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is DGJDEBBUUXSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-9(2)18-12(16-8-17-18)7-19-13-10(6-14)4-3-5-11(13)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 283.73 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 112613661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).