4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

C6H6F5N3 — CID 87803458

IUPAC4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5N3/c1-2-3-4(13-14-12-3)5(7,8)6(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyDHJSFGGKSQOBIJ-UHFFFAOYSA-N
MW215.12 g/mol
LogP2.02
Rot. Bonds2

About 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (PubChem CID 87803458) has the molecular formula C6H6F5N3 and a molecular weight of 215.12 g/mol. Its IUPAC name is 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.

Molecular Properties

Compound Name4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
PubChem CID87803458
Molecular FormulaC6H6F5N3
Molecular Weight215.12 g/mol
Exact Mass215.05
IUPAC Name4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5N3/c1-2-3-4(13-14-12-3)5(7,8)6(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyDHJSFGGKSQOBIJ-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-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-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The IUPAC name of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (CID 87803458) is 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.
What is the SMILES notation for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The canonical SMILES for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is CCc1n[nH]nc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The InChIKey is DHJSFGGKSQOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N3/c1-2-3-4(13-14-12-3)5(7,8)6(9,10)11/h2H2,1H3,(H,12,13,14).
What are the key properties of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole has a molecular weight of 215.12 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is sourced from PubChem (CID 87803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).