3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C5HF8N3 — CID 86076311

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C5HF8N3/c6-3(7,5(11,12)13)1-14-2(16-15-1)4(8,9)10/h(H,14,15,16)
InChIKeyFZGKLJPIEWEJFR-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.48
Rot. Bonds1

About 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 86076311) has the molecular formula C5HF8N3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID86076311
Molecular FormulaC5HF8N3
Molecular Weight255.07 g/mol
Exact Mass255.00
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C5HF8N3/c6-3(7,5(11,12)13)1-14-2(16-15-1)4(8,9)10/h(H,14,15,16)
InChIKeyFZGKLJPIEWEJFR-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 86076311) is 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is FZGKLJPIEWEJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF8N3/c6-3(7,5(11,12)13)1-14-2(16-15-1)4(8,9)10/h(H,14,15,16).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 255.07 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 86076311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).