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

C5H5ClF3N3 — CID 62401941

IUPAC4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cn1cc(CCl)nn1
InChIInChI=1S/C5H5ClF3N3/c6-1-4-2-12(11-10-4)3-5(7,8)9/h2H,1,3H2
InChIKeyANAAWLGTGDZMOK-UHFFFAOYSA-N
MW199.56 g/mol
LogP1.58
Rot. Bonds2

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

4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole (PubChem CID 62401941) has the molecular formula C5H5ClF3N3 and a molecular weight of 199.56 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole
PubChem CID62401941
Molecular FormulaC5H5ClF3N3
Molecular Weight199.56 g/mol
Exact Mass199.01
IUPAC Name4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cn1cc(CCl)nn1
InChIInChI=1S/C5H5ClF3N3/c6-1-4-2-12(11-10-4)3-5(7,8)9/h2H,1,3H2
InChIKeyANAAWLGTGDZMOK-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.56
LogP ≤ 51.58
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-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole (CID 62401941) is 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole is FC(F)(F)Cn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole?
The InChIKey is ANAAWLGTGDZMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3N3/c6-1-4-2-12(11-10-4)3-5(7,8)9/h2H,1,3H2.
What are the key properties of 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole?
4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole has a molecular weight of 199.56 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 62401941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).