3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole

C8H14BrN3O — CID 115398861

IUPAC3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCc1nnc(CBr)n1CCOC
InChIInChI=1S/C8H14BrN3O/c1-3-7-10-11-8(6-9)12(7)4-5-13-2/h3-6H2,1-2H3
InChIKeyRDQNNDFGJSZSKK-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.38
Rot. Bonds5

About 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115398861) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115398861
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCc1nnc(CBr)n1CCOC
InChIInChI=1S/C8H14BrN3O/c1-3-7-10-11-8(6-9)12(7)4-5-13-2/h3-6H2,1-2H3
InChIKeyRDQNNDFGJSZSKK-UHFFFAOYSA-N
XLogP1.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.38
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-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393588
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
CID 115399862
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole (CID 115398861) is 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole is CCc1nnc(CBr)n1CCOC.
What is the InChIKey of 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is RDQNNDFGJSZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-3-7-10-11-8(6-9)12(7)4-5-13-2/h3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 248.12 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115398861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).