4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione

C10H8F3N3S — CID 55128659

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1Cn1cn[nH]c1=S
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-4-2-1-3-7(8)5-16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyVPZJHWQYPGSZOC-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.01
Rot. Bonds2

About 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione

4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 55128659) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID55128659
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1Cn1cn[nH]c1=S
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-4-2-1-3-7(8)5-16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyVPZJHWQYPGSZOC-UHFFFAOYSA-N
XLogP3.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.01
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-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 55128659) is 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccccc1Cn1cn[nH]c1=S.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VPZJHWQYPGSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c11-10(12,13)8-4-2-1-3-7(8)5-16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17).
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 259.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55128659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).