4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole

C14H18BrN3O — CID 62394957

IUPAC4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
SMILESCc1cc(C)cc(OCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-11-7-12(2)9-14(8-11)19-6-5-18-10-13(3-4-15)16-17-18/h7-10H,3-6H2,1-2H3
InChIKeyMFOYWPNIOPQUBK-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.91
Rot. Bonds6

About 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole

4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole (PubChem CID 62394957) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
PubChem CID62394957
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
SMILESCc1cc(C)cc(OCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-11-7-12(2)9-14(8-11)19-6-5-18-10-13(3-4-15)16-17-18/h7-10H,3-6H2,1-2H3
InChIKeyMFOYWPNIOPQUBK-UHFFFAOYSA-N
XLogP2.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.91
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-[3-(3,5-dimethylphenoxy)propyl]triazole
CID 62394415
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
CID 62394785
4-(2-bromoethyl)-1-[2-(2,5-dimethylphenoxy)ethyl]triazole
CID 62395664
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
CID 114419673
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
1-[1-[2-(3,5-dimethoxyphenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
CID 62451375
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62452374
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole (CID 62394957) is 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole is Cc1cc(C)cc(OCCn2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole?
The InChIKey is MFOYWPNIOPQUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11-7-12(2)9-14(8-11)19-6-5-18-10-13(3-4-15)16-17-18/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole?
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole has a molecular weight of 324.22 g/mol, XLogP of 2.91, 6 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-(3,5-dimethylphenoxy)ethyl]triazole is sourced from PubChem (CID 62394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).