4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole

C14H18BrN3O — CID 62394785

IUPAC4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
SMILESCc1cccc(OCCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-12-4-2-5-14(10-12)19-9-3-8-18-11-13(6-7-15)16-17-18/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyIIRUEODLXAOXIV-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.99
Rot. Bonds7

About 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole

4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole (PubChem CID 62394785) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
PubChem CID62394785
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
SMILESCc1cccc(OCCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-12-4-2-5-14(10-12)19-9-3-8-18-11-13(6-7-15)16-17-18/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyIIRUEODLXAOXIV-UHFFFAOYSA-N
XLogP2.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanol
CID 62401478
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62452374
4-(2-bromoethyl)-1-[2-(2,5-dimethylphenoxy)ethyl]triazole
CID 62395664
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 81449183
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole (CID 62394785) is 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole is Cc1cccc(OCCCn2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole?
The InChIKey is IIRUEODLXAOXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-12-4-2-5-14(10-12)19-9-3-8-18-11-13(6-7-15)16-17-18/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole?
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole has a molecular weight of 324.22 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole is sourced from PubChem (CID 62394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).