4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole

C10H16BrN3O — CID 130592303

IUPAC4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole
SMILESCn1ncc(CC2(CBr)CCCOC2)n1
InChIInChI=1S/C10H16BrN3O/c1-14-12-6-9(13-14)5-10(7-11)3-2-4-15-8-10/h6H,2-5,7-8H2,1H3
InChIKeyZLNCGNPDKPBGPL-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.55
Rot. Bonds3

About 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole

4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole (PubChem CID 130592303) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole.

Molecular Properties

Compound Name4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole
PubChem CID130592303
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole
SMILESCn1ncc(CC2(CBr)CCCOC2)n1
InChIInChI=1S/C10H16BrN3O/c1-14-12-6-9(13-14)5-10(7-11)3-2-4-15-8-10/h6H,2-5,7-8H2,1H3
InChIKeyZLNCGNPDKPBGPL-UHFFFAOYSA-N
XLogP1.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.55
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 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole?
The IUPAC name of 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole (CID 130592303) is 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole.
What is the SMILES notation for 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole?
The canonical SMILES for 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole is Cn1ncc(CC2(CBr)CCCOC2)n1.
What is the InChIKey of 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole?
The InChIKey is ZLNCGNPDKPBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-14-12-6-9(13-14)5-10(7-11)3-2-4-15-8-10/h6H,2-5,7-8H2,1H3.
What are the key properties of 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole?
4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole has a molecular weight of 274.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)oxan-3-yl]methyl]-2-methyltriazole is sourced from PubChem (CID 130592303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).