4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole

C12H14BrN3O — CID 62401618

IUPAC4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
SMILESCc1cccc(OCCn2cc(CBr)nn2)c1
InChIInChI=1S/C12H14BrN3O/c1-10-3-2-4-12(7-10)17-6-5-16-9-11(8-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyCHPFWLBDOWQAGJ-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.56
Rot. Bonds5

About 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole

4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole (PubChem CID 62401618) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
PubChem CID62401618
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
SMILESCc1cccc(OCCn2cc(CBr)nn2)c1
InChIInChI=1S/C12H14BrN3O/c1-10-3-2-4-12(7-10)17-6-5-16-9-11(8-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyCHPFWLBDOWQAGJ-UHFFFAOYSA-N
XLogP2.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.56
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-methylphenoxy)propyl]triazole
CID 62394785
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
[1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanol
CID 62401478
4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 81449183
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793
4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 62402131
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
CID 62394415
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole (CID 62401618) is 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole is Cc1cccc(OCCn2cc(CBr)nn2)c1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The InChIKey is CHPFWLBDOWQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-10-3-2-4-12(7-10)17-6-5-16-9-11(8-13)14-15-16/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole has a molecular weight of 296.17 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole is sourced from PubChem (CID 62401618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).