4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole

C9H14BrN3O — CID 130609938

IUPAC4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole
SMILESCn1ncc(CC2(CBr)CCCO2)n1
InChIInChI=1S/C9H14BrN3O/c1-13-11-6-8(12-13)5-9(7-10)3-2-4-14-9/h6H,2-5,7H2,1H3
InChIKeyPPPJIHGGWTWMBD-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.30
Rot. Bonds3

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

4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole (PubChem CID 130609938) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole.

Molecular Properties

Compound Name4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole
PubChem CID130609938
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole
SMILESCn1ncc(CC2(CBr)CCCO2)n1
InChIInChI=1S/C9H14BrN3O/c1-13-11-6-8(12-13)5-9(7-10)3-2-4-14-9/h6H,2-5,7H2,1H3
InChIKeyPPPJIHGGWTWMBD-UHFFFAOYSA-N
XLogP1.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.30
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-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole?
The IUPAC name of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole (CID 130609938) is 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole.
What is the SMILES notation for 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole?
The canonical SMILES for 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole is Cn1ncc(CC2(CBr)CCCO2)n1.
What is the InChIKey of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole?
The InChIKey is PPPJIHGGWTWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-13-11-6-8(12-13)5-9(7-10)3-2-4-14-9/h6H,2-5,7H2,1H3.
What are the key properties of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole?
4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole has a molecular weight of 260.13 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-2-methyltriazole is sourced from PubChem (CID 130609938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).