1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole

C9H4Cl2F3N3 — CID 91517519

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Cl)c(-n2ccnn2)c(Cl)c1
InChIInChI=1S/C9H4Cl2F3N3/c10-6-3-5(9(12,13)14)4-7(11)8(6)17-2-1-15-16-17/h1-4H
InChIKeyFAAGPGBBQGNSEJ-UHFFFAOYSA-N
MW282.05 g/mol
LogP3.59
Rot. Bonds1

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole (PubChem CID 91517519) has the molecular formula C9H4Cl2F3N3 and a molecular weight of 282.05 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
PubChem CID91517519
Molecular FormulaC9H4Cl2F3N3
Molecular Weight282.05 g/mol
Exact Mass280.97
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Cl)c(-n2ccnn2)c(Cl)c1
InChIInChI=1S/C9H4Cl2F3N3/c10-6-3-5(9(12,13)14)4-7(11)8(6)17-2-1-15-16-17/h1-4H
InChIKeyFAAGPGBBQGNSEJ-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]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-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole (CID 91517519) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1cc(Cl)c(-n2ccnn2)c(Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
The InChIKey is FAAGPGBBQGNSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3N3/c10-6-3-5(9(12,13)14)4-7(11)8(6)17-2-1-15-16-17/h1-4H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole has a molecular weight of 282.05 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 91517519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).