5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole

C12H13BrClN3O2 — CID 113438882

IUPAC5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(Cl)cc(CBr)c1OCc1ncnn1C
InChIInChI=1S/C12H13BrClN3O2/c1-17-11(15-7-16-17)6-19-12-8(5-13)3-9(14)4-10(12)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMEUIDSMOCRLDAB-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.95
Rot. Bonds5

About 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole

5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole (PubChem CID 113438882) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
PubChem CID113438882
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Name5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(Cl)cc(CBr)c1OCc1ncnn1C
InChIInChI=1S/C12H13BrClN3O2/c1-17-11(15-7-16-17)6-19-12-8(5-13)3-9(14)4-10(12)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMEUIDSMOCRLDAB-UHFFFAOYSA-N
XLogP2.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
CID 104666337
5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 112621362
2-bromo-5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]thiophene
CID 104666392
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-ethyl-3-methylpyrazole
CID 104666436
1-(bromomethyl)-5-chloro-2-[(3-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 102856415
[5-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-methoxyphenyl]methanamine
CID 104664220
1-[5-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxyphenyl]-N-methylmethanamine
CID 104664560
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
CID 104666435
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-[5-chloro-2-[(1-ethylimidazol-2-yl)methoxy]-3-methoxyphenyl]-N-methylmethanamine
CID 104664487
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole (CID 113438882) is 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole is COc1cc(Cl)cc(CBr)c1OCc1ncnn1C.
What is the InChIKey of 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is MEUIDSMOCRLDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-17-11(15-7-16-17)6-19-12-8(5-13)3-9(14)4-10(12)18-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole?
5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 346.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-4-chloro-6-methoxyphenoxy]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 113438882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).