5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole

C10H16ClN3O — CID 130566622

IUPAC5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole
SMILESCC1(C)CCC(Cn2nncc2CCl)O1
InChIInChI=1S/C10H16ClN3O/c1-10(2)4-3-9(15-10)7-14-8(5-11)6-12-13-14/h6,9H,3-5,7H2,1-2H3
InChIKeyPAFWVOKLIWWQMG-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.97
Rot. Bonds3

About 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole

5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole (PubChem CID 130566622) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole
PubChem CID130566622
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole
SMILESCC1(C)CCC(Cn2nncc2CCl)O1
InChIInChI=1S/C10H16ClN3O/c1-10(2)4-3-9(15-10)7-14-8(5-11)6-12-13-14/h6,9H,3-5,7H2,1-2H3
InChIKeyPAFWVOKLIWWQMG-UHFFFAOYSA-N
XLogP1.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.97
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-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole?
The IUPAC name of 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole (CID 130566622) is 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole.
What is the SMILES notation for 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole?
The canonical SMILES for 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole is CC1(C)CCC(Cn2nncc2CCl)O1.
What is the InChIKey of 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole?
The InChIKey is PAFWVOKLIWWQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-10(2)4-3-9(15-10)7-14-8(5-11)6-12-13-14/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole?
5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole has a molecular weight of 229.71 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole is sourced from PubChem (CID 130566622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).