1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole

C4H3ClF3N3 — CID 23149137

IUPAC1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C4H3ClF3N3/c5-1-11-2-9-3(10-11)4(6,7)8/h2H,1H2
InChIKeyKPELQXRRXCMVFJ-UHFFFAOYSA-N
MW185.54 g/mol
LogP1.49
Rot. Bonds1

About 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 23149137) has the molecular formula C4H3ClF3N3 and a molecular weight of 185.54 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID23149137
Molecular FormulaC4H3ClF3N3
Molecular Weight185.54 g/mol
Exact Mass185.00
IUPAC Name1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)c1ncn(CCl)n1
InChIInChI=1S/C4H3ClF3N3/c5-1-11-2-9-3(10-11)4(6,7)8/h2H,1H2
InChIKeyKPELQXRRXCMVFJ-UHFFFAOYSA-N
XLogP1.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.54
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-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-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 23149137) is 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole is FC(F)(F)c1ncn(CCl)n1.
What is the InChIKey of 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is KPELQXRRXCMVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF3N3/c5-1-11-2-9-3(10-11)4(6,7)8/h2H,1H2.
What are the key properties of 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 185.54 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 23149137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).