4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole

C11H12BrN3O — CID 103866242

IUPAC4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
SMILESCc1ccc(OCc2cn(C)nn2)c(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-8-3-4-11(10(12)5-8)16-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3
InChIKeyJKRKMHNRMSKOEO-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.47
Rot. Bonds3

About 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole

4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole (PubChem CID 103866242) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
PubChem CID103866242
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
SMILESCc1ccc(OCc2cn(C)nn2)c(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-8-3-4-11(10(12)5-8)16-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3
InChIKeyJKRKMHNRMSKOEO-UHFFFAOYSA-N
XLogP2.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
4-[(2-chlorophenoxy)methyl]-1-methyltriazole
CID 103866170
4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
(1R)-1-[3-methyl-4-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043902
1-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]triazole
CID 103866206
2-[(2-bromo-4-methylphenoxy)methyl]imidazo[1,2-a]pyridine
CID 28602482
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
CID 107044349
1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
CID 107051843

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole?
The IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole (CID 103866242) is 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole.
What is the SMILES notation for 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole?
The canonical SMILES for 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole is Cc1ccc(OCc2cn(C)nn2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole?
The InChIKey is JKRKMHNRMSKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-8-3-4-11(10(12)5-8)16-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole?
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole has a molecular weight of 282.14 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole is sourced from PubChem (CID 103866242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).