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

C5H6F3N3S — CID 15790120

IUPAC4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C5H6F3N3S/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12)
InChIKeyVOBWXEYGDSSTAW-UHFFFAOYSA-N
MW197.18 g/mol
LogP1.98
Rot. Bonds1

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

4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 15790120) has the molecular formula C5H6F3N3S and a molecular weight of 197.18 g/mol. Its IUPAC name is 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID15790120
Molecular FormulaC5H6F3N3S
Molecular Weight197.18 g/mol
Exact Mass197.02
IUPAC Name4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C5H6F3N3S/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12)
InChIKeyVOBWXEYGDSSTAW-UHFFFAOYSA-N
XLogP1.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 15790120) is 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CCn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VOBWXEYGDSSTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12).
What are the key properties of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 197.18 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15790120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).