1-ethyl-5-fluoro-4-(trichloromethyl)triazole

C5H5Cl3FN3 — CID 69383566

IUPAC1-ethyl-5-fluoro-4-(trichloromethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C5H5Cl3FN3/c1-2-12-4(9)3(10-11-12)5(6,7)8/h2H2,1H3
InChIKeyBNENJMODLYSKIU-UHFFFAOYSA-N
MW232.47 g/mol
LogP2.26
Rot. Bonds1

About 1-ethyl-5-fluoro-4-(trichloromethyl)triazole

1-ethyl-5-fluoro-4-(trichloromethyl)triazole (PubChem CID 69383566) has the molecular formula C5H5Cl3FN3 and a molecular weight of 232.47 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-4-(trichloromethyl)triazole
PubChem CID69383566
Molecular FormulaC5H5Cl3FN3
Molecular Weight232.47 g/mol
Exact Mass230.95
IUPAC Name1-ethyl-5-fluoro-4-(trichloromethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C5H5Cl3FN3/c1-2-12-4(9)3(10-11-12)5(6,7)8/h2H2,1H3
InChIKeyBNENJMODLYSKIU-UHFFFAOYSA-N
XLogP2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-5-fluoro-4-(trichloromethyl)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 1-ethyl-5-fluoro-4-(trichloromethyl)triazole?
The IUPAC name of 1-ethyl-5-fluoro-4-(trichloromethyl)triazole (CID 69383566) is 1-ethyl-5-fluoro-4-(trichloromethyl)triazole.
What is the SMILES notation for 1-ethyl-5-fluoro-4-(trichloromethyl)triazole?
The canonical SMILES for 1-ethyl-5-fluoro-4-(trichloromethyl)triazole is CCn1nnc(C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 1-ethyl-5-fluoro-4-(trichloromethyl)triazole?
The InChIKey is BNENJMODLYSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3FN3/c1-2-12-4(9)3(10-11-12)5(6,7)8/h2H2,1H3.
What are the key properties of 1-ethyl-5-fluoro-4-(trichloromethyl)triazole?
1-ethyl-5-fluoro-4-(trichloromethyl)triazole has a molecular weight of 232.47 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-4-(trichloromethyl)triazole is sourced from PubChem (CID 69383566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).