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

C5H2F7N3 — CID 58370464

IUPAC3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H2F7N3/c6-1(7)4(8,9)2-13-3(15-14-2)5(10,11)12/h1H,(H,13,14,15)
InChIKeyOPJXYRXVUADIQV-UHFFFAOYSA-N
MW237.08 g/mol
LogP2.18
Rot. Bonds2

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

3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 58370464) has the molecular formula C5H2F7N3 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID58370464
Molecular FormulaC5H2F7N3
Molecular Weight237.08 g/mol
Exact Mass237.01
IUPAC Name3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H2F7N3/c6-1(7)4(8,9)2-13-3(15-14-2)5(10,11)12/h1H,(H,13,14,15)
InChIKeyOPJXYRXVUADIQV-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 52.18
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-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 58370464) is 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)C(F)(F)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is OPJXYRXVUADIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F7N3/c6-1(7)4(8,9)2-13-3(15-14-2)5(10,11)12/h1H,(H,13,14,15).
What are the key properties of 3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 237.08 g/mol, XLogP of 2.18, 2 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-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 58370464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).