4-(chloromethyl)-1-(2,2-difluoroethyl)triazole

C5H6ClF2N3 — CID 62399711

IUPAC4-(chloromethyl)-1-(2,2-difluoroethyl)triazole
SMILESFC(F)Cn1cc(CCl)nn1
InChIInChI=1S/C5H6ClF2N3/c6-1-4-2-11(10-9-4)3-5(7)8/h2,5H,1,3H2
InChIKeyWVZNGWFLLMEWMD-UHFFFAOYSA-N
MW181.57 g/mol
LogP1.28
Rot. Bonds3

About 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole

4-(chloromethyl)-1-(2,2-difluoroethyl)triazole (PubChem CID 62399711) has the molecular formula C5H6ClF2N3 and a molecular weight of 181.57 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,2-difluoroethyl)triazole
PubChem CID62399711
Molecular FormulaC5H6ClF2N3
Molecular Weight181.57 g/mol
Exact Mass181.02
IUPAC Name4-(chloromethyl)-1-(2,2-difluoroethyl)triazole
SMILESFC(F)Cn1cc(CCl)nn1
InChIInChI=1S/C5H6ClF2N3/c6-1-4-2-11(10-9-4)3-5(7)8/h2,5H,1,3H2
InChIKeyWVZNGWFLLMEWMD-UHFFFAOYSA-N
XLogP1.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.57
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-difluoroethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole (CID 62399711) is 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole is FC(F)Cn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole?
The InChIKey is WVZNGWFLLMEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF2N3/c6-1-4-2-11(10-9-4)3-5(7)8/h2,5H,1,3H2.
What are the key properties of 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole?
4-(chloromethyl)-1-(2,2-difluoroethyl)triazole has a molecular weight of 181.57 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,2-difluoroethyl)triazole is sourced from PubChem (CID 62399711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).