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

C10H8F3N3S — CID 3725535

IUPAC4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-14-15-9(17)16(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17)
InChIKeyITQGFGSHKJQAPM-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.01
Rot. Bonds2

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

4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3725535) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3725535
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-14-15-9(17)16(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17)
InChIKeyITQGFGSHKJQAPM-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-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 3725535) is 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ITQGFGSHKJQAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c11-10(12,13)8-14-15-9(17)16(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17).
What are the key properties of 4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(trifluoromethyl)-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-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3725535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).