4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole

C10H6Cl2F3N3 — CID 62401547

IUPAC4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C10H6Cl2F3N3/c11-4-7-5-18(17-16-7)9-2-1-6(12)3-8(9)10(13,14)15/h1-3,5H,4H2
InChIKeyFRXYGKYHRROUQA-UHFFFAOYSA-N
MW296.08 g/mol
LogP3.68
Rot. Bonds2

About 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole

4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole (PubChem CID 62401547) has the molecular formula C10H6Cl2F3N3 and a molecular weight of 296.08 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
PubChem CID62401547
Molecular FormulaC10H6Cl2F3N3
Molecular Weight296.08 g/mol
Exact Mass294.99
IUPAC Name4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1cc(CCl)nn1
InChIInChI=1S/C10H6Cl2F3N3/c11-4-7-5-18(17-16-7)9-2-1-6(12)3-8(9)10(13,14)15/h1-3,5H,4H2
InChIKeyFRXYGKYHRROUQA-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-[4-chloro-2-(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 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole (CID 62401547) is 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1cc(Cl)ccc1-n1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole?
The InChIKey is FRXYGKYHRROUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N3/c11-4-7-5-18(17-16-7)9-2-1-6(12)3-8(9)10(13,14)15/h1-3,5H,4H2.
What are the key properties of 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole?
4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole has a molecular weight of 296.08 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 62401547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).