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

C6H7ClF3N3 — CID 62400471

IUPAC4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cn1cc(CCCl)nn1
InChIInChI=1S/C6H7ClF3N3/c7-2-1-5-3-13(12-11-5)4-6(8,9)10/h3H,1-2,4H2
InChIKeyQMQPHHGAFDENDG-UHFFFAOYSA-N
MW213.59 g/mol
LogP1.62
Rot. Bonds3

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

4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole (PubChem CID 62400471) has the molecular formula C6H7ClF3N3 and a molecular weight of 213.59 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole
PubChem CID62400471
Molecular FormulaC6H7ClF3N3
Molecular Weight213.59 g/mol
Exact Mass213.03
IUPAC Name4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cn1cc(CCCl)nn1
InChIInChI=1S/C6H7ClF3N3/c7-2-1-5-3-13(12-11-5)4-6(8,9)10/h3H,1-2,4H2
InChIKeyQMQPHHGAFDENDG-UHFFFAOYSA-N
XLogP1.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole (CID 62400471) is 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole is FC(F)(F)Cn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole?
The InChIKey is QMQPHHGAFDENDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3/c7-2-1-5-3-13(12-11-5)4-6(8,9)10/h3H,1-2,4H2.
What are the key properties of 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole?
4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole has a molecular weight of 213.59 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 62400471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).