5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole

C8H14BrN3 — CID 66043454

IUPAC5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole
SMILESCCC(CBr)Cc1ncnn1C
InChIInChI=1S/C8H14BrN3/c1-3-7(5-9)4-8-10-6-11-12(8)2/h6-7H,3-5H2,1-2H3
InChIKeyZLWHLJUOVBWHEJ-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.78
Rot. Bonds4

About 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole

5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole (PubChem CID 66043454) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole
PubChem CID66043454
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole
SMILESCCC(CBr)Cc1ncnn1C
InChIInChI=1S/C8H14BrN3/c1-3-7(5-9)4-8-10-6-11-12(8)2/h6-7H,3-5H2,1-2H3
InChIKeyZLWHLJUOVBWHEJ-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66042511
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997860
1-(2-methyl-1,2,4-triazol-3-yl)-3-propylhexan-2-amine
CID 104997891
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
2-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 112562610
5-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66033927
N-ethyl-2,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 81015585
N,3,3-trimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997587
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine
CID 79086953

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole (CID 66043454) is 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole is CCC(CBr)Cc1ncnn1C.
What is the InChIKey of 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole?
The InChIKey is ZLWHLJUOVBWHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-3-7(5-9)4-8-10-6-11-12(8)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole?
5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole has a molecular weight of 232.12 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)butyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66043454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).