5-(1-bromo-2-methoxyethyl)-1-methyltriazole

C6H10BrN3O — CID 165452406

IUPAC5-(1-bromo-2-methoxyethyl)-1-methyltriazole
SMILESCOCC(Br)c1cnnn1C
InChIInChI=1S/C6H10BrN3O/c1-10-6(3-8-9-10)5(7)4-11-2/h3,5H,4H2,1-2H3
InChIKeyQXEQDXYCDKFKBV-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.90
Rot. Bonds3

About 5-(1-bromo-2-methoxyethyl)-1-methyltriazole

5-(1-bromo-2-methoxyethyl)-1-methyltriazole (PubChem CID 165452406) has the molecular formula C6H10BrN3O and a molecular weight of 220.07 g/mol. Its IUPAC name is 5-(1-bromo-2-methoxyethyl)-1-methyltriazole.

Molecular Properties

Compound Name5-(1-bromo-2-methoxyethyl)-1-methyltriazole
PubChem CID165452406
Molecular FormulaC6H10BrN3O
Molecular Weight220.07 g/mol
Exact Mass219.00
IUPAC Name5-(1-bromo-2-methoxyethyl)-1-methyltriazole
SMILESCOCC(Br)c1cnnn1C
InChIInChI=1S/C6H10BrN3O/c1-10-6(3-8-9-10)5(7)4-11-2/h3,5H,4H2,1-2H3
InChIKeyQXEQDXYCDKFKBV-UHFFFAOYSA-N
XLogP0.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-methyltriazole?
The IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-methyltriazole (CID 165452406) is 5-(1-bromo-2-methoxyethyl)-1-methyltriazole.
What is the SMILES notation for 5-(1-bromo-2-methoxyethyl)-1-methyltriazole?
The canonical SMILES for 5-(1-bromo-2-methoxyethyl)-1-methyltriazole is COCC(Br)c1cnnn1C.
What is the InChIKey of 5-(1-bromo-2-methoxyethyl)-1-methyltriazole?
The InChIKey is QXEQDXYCDKFKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3O/c1-10-6(3-8-9-10)5(7)4-11-2/h3,5H,4H2,1-2H3.
What are the key properties of 5-(1-bromo-2-methoxyethyl)-1-methyltriazole?
5-(1-bromo-2-methoxyethyl)-1-methyltriazole has a molecular weight of 220.07 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methoxyethyl)-1-methyltriazole is sourced from PubChem (CID 165452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).