4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole

C13H16BrN3O — CID 62396004

IUPAC4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
SMILESCOc1ccc(C)cc1Cn1cc(CCBr)nn1
InChIInChI=1S/C13H16BrN3O/c1-10-3-4-13(18-2)11(7-10)8-17-9-12(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyVMYBFYUKWXGJNY-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.58
Rot. Bonds5

About 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole

4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole (PubChem CID 62396004) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
PubChem CID62396004
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
SMILESCOc1ccc(C)cc1Cn1cc(CCBr)nn1
InChIInChI=1S/C13H16BrN3O/c1-10-3-4-13(18-2)11(7-10)8-17-9-12(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyVMYBFYUKWXGJNY-UHFFFAOYSA-N
XLogP2.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.58
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

4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
4-(2-bromoethyl)-1-[2-(2,5-dimethylphenoxy)ethyl]triazole
CID 62395664
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]triazol-4-yl]ethanol
CID 62400404
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 63985931
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole (CID 62396004) is 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole is COc1ccc(C)cc1Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole?
The InChIKey is VMYBFYUKWXGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-10-3-4-13(18-2)11(7-10)8-17-9-12(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole has a molecular weight of 310.20 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole is sourced from PubChem (CID 62396004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).