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

C7H9F4N3S — CID 106290343

IUPAC3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H9F4N3S/c1-2-4-12-13-6(15)14(4)3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,13,15)
InChIKeyQEUJGIODFCJZKA-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.40
Rot. Bonds4

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

3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106290343) has the molecular formula C7H9F4N3S and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID106290343
Molecular FormulaC7H9F4N3S
Molecular Weight243.23 g/mol
Exact Mass243.05
IUPAC Name3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H9F4N3S/c1-2-4-12-13-6(15)14(4)3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,13,15)
InChIKeyQEUJGIODFCJZKA-UHFFFAOYSA-N
XLogP2.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.40
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 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione (CID 106290343) is 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CC(F)(F)C(F)F.
What is the InChIKey of 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QEUJGIODFCJZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3S/c1-2-4-12-13-6(15)14(4)3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,13,15).
What are the key properties of 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 243.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).