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

C9H5F4N3S — CID 676554

IUPAC4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(C(F)(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C9H5F4N3S/c10-5-1-3-6(4-2-5)16-7(9(11,12)13)14-15-8(16)17/h1-4H,(H,15,17)
InChIKeyBPXLRBIEFYCDFH-UHFFFAOYSA-N
MW263.22 g/mol
LogP3.09
Rot. Bonds1

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

4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 676554) has the molecular formula C9H5F4N3S and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID676554
Molecular FormulaC9H5F4N3S
Molecular Weight263.22 g/mol
Exact Mass263.01
IUPAC Name4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(C(F)(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C9H5F4N3S/c10-5-1-3-6(4-2-5)16-7(9(11,12)13)14-15-8(16)17/h1-4H,(H,15,17)
InChIKeyBPXLRBIEFYCDFH-UHFFFAOYSA-N
XLogP3.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 676554) is 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(C(F)(F)F)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BPXLRBIEFYCDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N3S/c10-5-1-3-6(4-2-5)16-7(9(11,12)13)14-15-8(16)17/h1-4H,(H,15,17).
What are the key properties of 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 676554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).