4-(2-bromoethyl)-1-(2-methylpropyl)triazole

C8H14BrN3 — CID 62395497

IUPAC4-(2-bromoethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCBr)nn1
InChIInChI=1S/C8H14BrN3/c1-7(2)5-12-6-8(3-4-9)10-11-12/h6-7H,3-5H2,1-2H3
InChIKeyYJJNDNBTFMWREO-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.87
Rot. Bonds4

About 4-(2-bromoethyl)-1-(2-methylpropyl)triazole

4-(2-bromoethyl)-1-(2-methylpropyl)triazole (PubChem CID 62395497) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(2-methylpropyl)triazole
PubChem CID62395497
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name4-(2-bromoethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCBr)nn1
InChIInChI=1S/C8H14BrN3/c1-7(2)5-12-6-8(3-4-9)10-11-12/h6-7H,3-5H2,1-2H3
InChIKeyYJJNDNBTFMWREO-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.87
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

4-(2-bromoethyl)-1-(2-ethylbutyl)triazole
CID 82930539
4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
4-(4-iodobutyl)-1-(2-methylpropyl)triazole
CID 126677580
1-(2-methylpropyl)-4-octyltriazole
CID 163401173
4-(chloromethyl)-1-(2-methylpropyl)triazole
CID 62399892
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-4-(2-methylpropyl)morpholine
CID 62394416
N-ethyl-6-[1-(2-methylpropyl)triazol-4-yl]hexan-1-amine
CID 155740464
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
4-(2-bromoethyl)-1-(3-fluoropropyl)triazole
CID 81113923
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(2-methylpropyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(2-methylpropyl)triazole (CID 62395497) is 4-(2-bromoethyl)-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(2-methylpropyl)triazole is CC(C)Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(2-methylpropyl)triazole?
The InChIKey is YJJNDNBTFMWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-7(2)5-12-6-8(3-4-9)10-11-12/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-(2-methylpropyl)triazole?
4-(2-bromoethyl)-1-(2-methylpropyl)triazole has a molecular weight of 232.12 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(2-methylpropyl)triazole is sourced from PubChem (CID 62395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).