4-(bromomethyl)-1-(2-ethylhexyl)triazole

C11H20BrN3 — CID 62399724

IUPAC4-(bromomethyl)-1-(2-ethylhexyl)triazole
SMILESCCCCC(CC)Cn1cc(CBr)nn1
InChIInChI=1S/C11H20BrN3/c1-3-5-6-10(4-2)8-15-9-11(7-12)13-14-15/h9-10H,3-8H2,1-2H3
InChIKeyABZZAEZPKMYDRX-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.39
Rot. Bonds7

About 4-(bromomethyl)-1-(2-ethylhexyl)triazole

4-(bromomethyl)-1-(2-ethylhexyl)triazole (PubChem CID 62399724) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-ethylhexyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-ethylhexyl)triazole
PubChem CID62399724
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name4-(bromomethyl)-1-(2-ethylhexyl)triazole
SMILESCCCCC(CC)Cn1cc(CBr)nn1
InChIInChI=1S/C11H20BrN3/c1-3-5-6-10(4-2)8-15-9-11(7-12)13-14-15/h9-10H,3-8H2,1-2H3
InChIKeyABZZAEZPKMYDRX-UHFFFAOYSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-ethylhexyl)triazol-4-yl]methyl]ethanamine
CID 66193513
N-[[1-(2-ethylhexyl)triazol-4-yl]methyl]propan-2-amine
CID 66193381
1-[1-(2-ethylhexyl)triazol-4-yl]propan-1-amine
CID 106227573
4-(2-bromoethyl)-1-(2-ethylbutyl)triazole
CID 82930539
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
4-(bromomethyl)-1-ethyltriazole
CID 62400485
2-[1-(2-ethylbutyl)triazol-4-yl]ethanol
CID 82929775
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
1-[1-(2-ethylhexyl)pyrazol-4-yl]propan-1-amine
CID 62729711
1-(2-methylpropyl)-4-octyltriazole
CID 163401173
1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
CID 62400113

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-ethylhexyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(2-ethylhexyl)triazole (CID 62399724) is 4-(bromomethyl)-1-(2-ethylhexyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2-ethylhexyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(2-ethylhexyl)triazole is CCCCC(CC)Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(2-ethylhexyl)triazole?
The InChIKey is ABZZAEZPKMYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-3-5-6-10(4-2)8-15-9-11(7-12)13-14-15/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2-ethylhexyl)triazole?
4-(bromomethyl)-1-(2-ethylhexyl)triazole has a molecular weight of 274.21 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-ethylhexyl)triazole is sourced from PubChem (CID 62399724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).