4-(chloromethyl)-1-(oxan-3-yl)triazole

C8H12ClN3O — CID 107137451

IUPAC4-(chloromethyl)-1-(oxan-3-yl)triazole
SMILESClCc1cn(C2CCCOC2)nn1
InChIInChI=1S/C8H12ClN3O/c9-4-7-5-12(11-10-7)8-2-1-3-13-6-8/h5,8H,1-4,6H2
InChIKeyRGBBBJFYZINEPS-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.37
Rot. Bonds2

About 4-(chloromethyl)-1-(oxan-3-yl)triazole

4-(chloromethyl)-1-(oxan-3-yl)triazole (PubChem CID 107137451) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(oxan-3-yl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(oxan-3-yl)triazole
PubChem CID107137451
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name4-(chloromethyl)-1-(oxan-3-yl)triazole
SMILESClCc1cn(C2CCCOC2)nn1
InChIInChI=1S/C8H12ClN3O/c9-4-7-5-12(11-10-7)8-2-1-3-13-6-8/h5,8H,1-4,6H2
InChIKeyRGBBBJFYZINEPS-UHFFFAOYSA-N
XLogP1.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.37
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-(chloromethyl)-1-(oxan-3-yl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(oxan-3-yl)triazole (CID 107137451) is 4-(chloromethyl)-1-(oxan-3-yl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(oxan-3-yl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(oxan-3-yl)triazole is ClCc1cn(C2CCCOC2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(oxan-3-yl)triazole?
The InChIKey is RGBBBJFYZINEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c9-4-7-5-12(11-10-7)8-2-1-3-13-6-8/h5,8H,1-4,6H2.
What are the key properties of 4-(chloromethyl)-1-(oxan-3-yl)triazole?
4-(chloromethyl)-1-(oxan-3-yl)triazole has a molecular weight of 201.66 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(oxan-3-yl)triazole is sourced from PubChem (CID 107137451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).