4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

C4H4F3N3S — CID 29064794

IUPAC4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1cn[nH]c1=S
InChIInChI=1S/C4H4F3N3S/c5-4(6,7)1-10-2-8-9-3(10)11/h2H,1H2,(H,9,11)
InChIKeyUJZSLGPGKBTIJD-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.50
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 29064794) has the molecular formula C4H4F3N3S and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID29064794
Molecular FormulaC4H4F3N3S
Molecular Weight183.16 g/mol
Exact Mass183.01
IUPAC Name4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1cn[nH]c1=S
InChIInChI=1S/C4H4F3N3S/c5-4(6,7)1-10-2-8-9-3(10)11/h2H,1H2,(H,9,11)
InChIKeyUJZSLGPGKBTIJD-UHFFFAOYSA-N
XLogP1.50
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3546562
4-(2-fluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 130504376
4-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 15790120
4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 60890263
4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 60893135
3-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 61607913
4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227138
3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 64572594
3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 64573012
4-(4,4,4-trifluorobutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 105925831
4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290329
3-amino-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290575

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 29064794) is 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)Cn1cn[nH]c1=S.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UJZSLGPGKBTIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3S/c5-4(6,7)1-10-2-8-9-3(10)11/h2H,1H2,(H,9,11).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 183.16 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29064794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).