4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione

C5H5F4N3S — CID 106290329

IUPAC4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)C(F)(F)Cn1cn[nH]c1=S
InChIInChI=1S/C5H5F4N3S/c6-3(7)5(8,9)1-12-2-10-11-4(12)13/h2-3H,1H2,(H,11,13)
InChIKeyFFEBSLNUZFQQMX-UHFFFAOYSA-N
MW215.18 g/mol
LogP1.84
Rot. Bonds3

About 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione

4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106290329) has the molecular formula C5H5F4N3S and a molecular weight of 215.18 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID106290329
Molecular FormulaC5H5F4N3S
Molecular Weight215.18 g/mol
Exact Mass215.01
IUPAC Name4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)C(F)(F)Cn1cn[nH]c1=S
InChIInChI=1S/C5H5F4N3S/c6-3(7)5(8,9)1-12-2-10-11-4(12)13/h2-3H,1H2,(H,11,13)
InChIKeyFFEBSLNUZFQQMX-UHFFFAOYSA-N
XLogP1.84
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione (CID 106290329) is 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione is FC(F)C(F)(F)Cn1cn[nH]c1=S.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FFEBSLNUZFQQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4N3S/c6-3(7)5(8,9)1-12-2-10-11-4(12)13/h2-3H,1H2,(H,11,13).
What are the key properties of 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 215.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106290329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).