4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole

C6H7Cl3FN3 — CID 69384303

IUPAC4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole
SMILESCC(C)n1nnc(F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3FN3/c1-3(2)13-4(6(7,8)9)5(10)11-12-13/h3H,1-2H3
InChIKeyXRXJUUHXLHSQFN-UHFFFAOYSA-N
MW246.50 g/mol
LogP2.82
Rot. Bonds1

About 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole

4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole (PubChem CID 69384303) has the molecular formula C6H7Cl3FN3 and a molecular weight of 246.50 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole
PubChem CID69384303
Molecular FormulaC6H7Cl3FN3
Molecular Weight246.50 g/mol
Exact Mass244.97
IUPAC Name4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole
SMILESCC(C)n1nnc(F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3FN3/c1-3(2)13-4(6(7,8)9)5(10)11-12-13/h3H,1-2H3
InChIKeyXRXJUUHXLHSQFN-UHFFFAOYSA-N
XLogP2.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-propan-2-yl-5-(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 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole?
The IUPAC name of 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole (CID 69384303) is 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole is CC(C)n1nnc(F)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole?
The InChIKey is XRXJUUHXLHSQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3FN3/c1-3(2)13-4(6(7,8)9)5(10)11-12-13/h3H,1-2H3.
What are the key properties of 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole?
4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole has a molecular weight of 246.50 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-yl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).