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

C8H4F5N3S — CID 62733768

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C8H4F5N3S/c9-7(10,8(11,12)13)6-14-5(15-16-6)4-2-1-3-17-4/h1-3H,(H,14,15,16)
InChIKeyFZFBVMCJVMWGDR-UHFFFAOYSA-N
MW269.20 g/mol
LogP3.19
Rot. Bonds2

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

5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62733768) has the molecular formula C8H4F5N3S and a molecular weight of 269.20 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62733768
Molecular FormulaC8H4F5N3S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C8H4F5N3S/c9-7(10,8(11,12)13)6-14-5(15-16-6)4-2-1-3-17-4/h1-3H,(H,14,15,16)
InChIKeyFZFBVMCJVMWGDR-UHFFFAOYSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole (CID 62733768) is 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole is FC(F)(F)C(F)(F)c1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is FZFBVMCJVMWGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5N3S/c9-7(10,8(11,12)13)6-14-5(15-16-6)4-2-1-3-17-4/h1-3H,(H,14,15,16).
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole?
5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 269.20 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62733768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).