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

C6H5Cl3F3N3 — CID 87803867

IUPAC1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F
InChIInChI=1S/C6H5Cl3F3N3/c1-2-15-4(6(10,11)12)3(13-14-15)5(7,8)9/h2H2,1H3
InChIKeyZWJNMWXFTKJGCC-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.14
Rot. Bonds1

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

1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole (PubChem CID 87803867) has the molecular formula C6H5Cl3F3N3 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
PubChem CID87803867
Molecular FormulaC6H5Cl3F3N3
Molecular Weight282.48 g/mol
Exact Mass280.95
IUPAC Name1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F
InChIInChI=1S/C6H5Cl3F3N3/c1-2-15-4(6(10,11)12)3(13-14-15)5(7,8)9/h2H2,1H3
InChIKeyZWJNMWXFTKJGCC-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803967
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301
1-ethyl-4-nitro-5-(trifluoromethyl)triazole
CID 69385620
1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 87804221
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
CID 87804250
1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804077
5-chloro-1-propyl-4-(trifluoromethyl)triazole
CID 69384889
1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388577
4-tert-butyl-5-chloro-1-ethyltriazole
CID 69383937
1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
CID 87806000
5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
CID 69382654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole (CID 87803867) is 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole is CCn1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The InChIKey is ZWJNMWXFTKJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3F3N3/c1-2-15-4(6(10,11)12)3(13-14-15)5(7,8)9/h2H2,1H3.
What are the key properties of 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole has a molecular weight of 282.48 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 87803867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).