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

C6H7F4N3S — CID 115389679

IUPAC4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(F)(F)C(F)F)n[nH]c1=S
InChIInChI=1S/C6H7F4N3S/c1-2-13-4(11-12-5(13)14)6(9,10)3(7)8/h3H,2H2,1H3,(H,12,14)
InChIKeySPGKWKBAZFBUNK-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.32
Rot. Bonds3

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

4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389679) has the molecular formula C6H7F4N3S and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389679
Molecular FormulaC6H7F4N3S
Molecular Weight229.20 g/mol
Exact Mass229.03
IUPAC Name4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(F)(F)C(F)F)n[nH]c1=S
InChIInChI=1S/C6H7F4N3S/c1-2-13-4(11-12-5(13)14)6(9,10)3(7)8/h3H,2H2,1H3,(H,12,14)
InChIKeySPGKWKBAZFBUNK-UHFFFAOYSA-N
XLogP2.32
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.32
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-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione (CID 115389679) is 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione is CCn1c(C(F)(F)C(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPGKWKBAZFBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4N3S/c1-2-13-4(11-12-5(13)14)6(9,10)3(7)8/h3H,2H2,1H3,(H,12,14).
What are the key properties of 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 229.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).