4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole

C11H11BrClN3O — CID 107044094

IUPAC4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2c(Br)cccc2CCl)nn1
InChIInChI=1S/C11H11BrClN3O/c1-16-6-9(14-15-16)7-17-11-8(5-13)3-2-4-10(11)12/h2-4,6H,5,7H2,1H3
InChIKeyFIZNWDGQLIGYLP-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.90
Rot. Bonds4

About 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole

4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole (PubChem CID 107044094) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole
PubChem CID107044094
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2c(Br)cccc2CCl)nn1
InChIInChI=1S/C11H11BrClN3O/c1-16-6-9(14-15-16)7-17-11-8(5-13)3-2-4-10(11)12/h2-4,6H,5,7H2,1H3
InChIKeyFIZNWDGQLIGYLP-UHFFFAOYSA-N
XLogP2.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.90
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

3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959
N-[[3-chloro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 107041620
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
4-[(2-chlorophenoxy)methyl]-1-methyltriazole
CID 103866170
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 61389688
1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene
CID 63534527
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
[3-[(1-methyltriazol-4-yl)methoxy]-1-benzofuran-2-yl]methanamine
CID 107040822
2-[2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107713246

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole?
The IUPAC name of 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole (CID 107044094) is 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole is Cn1cc(COc2c(Br)cccc2CCl)nn1.
What is the InChIKey of 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole?
The InChIKey is FIZNWDGQLIGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-16-6-9(14-15-16)7-17-11-8(5-13)3-2-4-10(11)12/h2-4,6H,5,7H2,1H3.
What are the key properties of 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole?
4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole has a molecular weight of 316.59 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole is sourced from PubChem (CID 107044094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).