4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole

C9H14BrN3O — CID 130690517

IUPAC4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole
SMILESCn1cc(CC2(CBr)CCCO2)nn1
InChIInChI=1S/C9H14BrN3O/c1-13-6-8(11-12-13)5-9(7-10)3-2-4-14-9/h6H,2-5,7H2,1H3
InChIKeyGDYTZQTWZLHCCQ-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.30
Rot. Bonds3

About 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole

4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole (PubChem CID 130690517) 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]-1-methyltriazole.

Molecular Properties

Compound Name4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole
PubChem CID130690517
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole
SMILESCn1cc(CC2(CBr)CCCO2)nn1
InChIInChI=1S/C9H14BrN3O/c1-13-6-8(11-12-13)5-9(7-10)3-2-4-14-9/h6H,2-5,7H2,1H3
InChIKeyGDYTZQTWZLHCCQ-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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Related Compounds

2-(1-Methyl-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
CID 130603027
1-Ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole
CID 137455450
trans-(1S,2R)-2-(1-methyltriazol-4-yl)cyclopentan-1-ol
CID 164913781
rac-(1R,2S)-2-(1-methyl-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
CID 164914016
1-methyl-4-[(3R)-oxan-3-yl]triazole
CID 164914057
4-(2-Ethoxy-2-methylpropyl)-1-methyltriazole
CID 167113328
4-(2-Ethoxy-2-methylpropyl)-1-(2-methylpropyl)triazole
CID 169573334
4-(2-Bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
CID 65166542
4-(2-Bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
CID 79919553
4-(1-Bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
CID 81448442
4-(1-Bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
CID 81449161
4-(1-Bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
CID 102900174

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole?
The IUPAC name of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole (CID 130690517) is 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole is Cn1cc(CC2(CBr)CCCO2)nn1.
What is the InChIKey of 4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-methyltriazole?
The InChIKey is GDYTZQTWZLHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-13-6-8(11-12-13)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]-1-methyltriazole?
4-[[2-(bromomethyl)oxolan-2-yl]methyl]-1-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]-1-methyltriazole is sourced from PubChem (CID 130690517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).