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

C8H6F3N5S — CID 165476706

IUPAC3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C8H6F3N5S/c9-8(10,11)4-16-6(14-15-7(16)17)5-3-12-1-2-13-5/h1-3H,4H2,(H,15,17)
InChIKeyGMCLSYQPQXJHIM-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.96
Rot. Bonds2

About 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165476706) has the molecular formula C8H6F3N5S and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165476706
Molecular FormulaC8H6F3N5S
Molecular Weight261.23 g/mol
Exact Mass261.03
IUPAC Name3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C8H6F3N5S/c9-8(10,11)4-16-6(14-15-7(16)17)5-3-12-1-2-13-5/h1-3H,4H2,(H,15,17)
InChIKeyGMCLSYQPQXJHIM-UHFFFAOYSA-N
XLogP1.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-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 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 165476706) is 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)Cn1c(-c2cnccn2)n[nH]c1=S.
What is the InChIKey of 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GMCLSYQPQXJHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5S/c9-8(10,11)4-16-6(14-15-7(16)17)5-3-12-1-2-13-5/h1-3H,4H2,(H,15,17).
What are the key properties of 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165476706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).