5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole

C12H13Br2N3O — CID 112621362

IUPAC5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCc1cc(Br)cc(CBr)c1OCc1ncnn1C
InChIInChI=1S/C12H13Br2N3O/c1-8-3-10(14)4-9(5-13)12(8)18-6-11-15-7-16-17(11)2/h3-4,7H,5-6H2,1-2H3
InChIKeyWOUGDAMWDIWIDU-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.36
Rot. Bonds4

About 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole

5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole (PubChem CID 112621362) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
PubChem CID112621362
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC Name5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCc1cc(Br)cc(CBr)c1OCc1ncnn1C
InChIInChI=1S/C12H13Br2N3O/c1-8-3-10(14)4-9(5-13)12(8)18-6-11-15-7-16-17(11)2/h3-4,7H,5-6H2,1-2H3
InChIKeyWOUGDAMWDIWIDU-UHFFFAOYSA-N
XLogP3.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.36
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

N-[[5-bromo-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 115961396
4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 115962382
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 113438882
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962851
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
5-bromo-1-(bromomethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methylbenzene
CID 107306942
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole (CID 112621362) is 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole is Cc1cc(Br)cc(CBr)c1OCc1ncnn1C.
What is the InChIKey of 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is WOUGDAMWDIWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-8-3-10(14)4-9(5-13)12(8)18-6-11-15-7-16-17(11)2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole?
5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 375.06 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 112621362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).