4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole

C12H14ClN3O — CID 62401566

IUPAC4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
SMILESCc1ccccc1OCCn1cc(CCl)nn1
InChIInChI=1S/C12H14ClN3O/c1-10-4-2-3-5-12(10)17-7-6-16-9-11(8-13)14-15-16/h2-5,9H,6-8H2,1H3
InChIKeyKOTXMRGEKJOIPU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.40
Rot. Bonds5

About 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole

4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole (PubChem CID 62401566) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
PubChem CID62401566
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
SMILESCc1ccccc1OCCn1cc(CCl)nn1
InChIInChI=1S/C12H14ClN3O/c1-10-4-2-3-5-12(10)17-7-6-16-9-11(8-13)14-15-16/h2-5,9H,6-8H2,1H3
InChIKeyKOTXMRGEKJOIPU-UHFFFAOYSA-N
XLogP2.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.40
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

[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 107661287
2-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 55066947
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
2-[1-[2-(2-ethoxyphenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642246
[1-[2-(2,5-dimethylphenoxy)ethyl]triazol-4-yl]methanol
CID 62400540
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 112591369
1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
CID 62055303
4-(2-bromoethyl)-1-[2-(2,5-dimethylphenoxy)ethyl]triazole
CID 62395664
4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
CID 62400086
N-[[1-[2-(2-chloro-5-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62486782
N-[[1-[2-(2-fluorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62454402

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole (CID 62401566) is 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole is Cc1ccccc1OCCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole?
The InChIKey is KOTXMRGEKJOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-10-4-2-3-5-12(10)17-7-6-16-9-11(8-13)14-15-16/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole?
4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole has a molecular weight of 251.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole is sourced from PubChem (CID 62401566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).