4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole

C10H16BrN3O — CID 62395835

IUPAC4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
SMILESBrCCc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C10H16BrN3O/c11-5-4-9-7-14(13-12-9)8-10-3-1-2-6-15-10/h7,10H,1-6,8H2
InChIKeyFLWJEOMKLRXEQJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.78
Rot. Bonds4

About 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole

4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole (PubChem CID 62395835) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
PubChem CID62395835
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
SMILESBrCCc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C10H16BrN3O/c11-5-4-9-7-14(13-12-9)8-10-3-1-2-6-15-10/h7,10H,1-6,8H2
InChIKeyFLWJEOMKLRXEQJ-UHFFFAOYSA-N
XLogP1.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.78
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

3-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220963
4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 113424709
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460718
4-(2-bromoethyl)-1-(cyclobutylmethyl)triazole
CID 65461455
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-4-(2-methylpropyl)morpholine
CID 62394416
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
2-[1-[3-(oxolan-2-yl)propyl]triazol-4-yl]ethanol
CID 65166430

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole (CID 62395835) is 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole is BrCCc1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole?
The InChIKey is FLWJEOMKLRXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c11-5-4-9-7-14(13-12-9)8-10-3-1-2-6-15-10/h7,10H,1-6,8H2.
What are the key properties of 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole?
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole has a molecular weight of 274.16 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 62395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).