3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C13H8F3N5S — CID 934833

IUPAC3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C13H8F3N5S/c14-13(15,16)8-3-1-2-4-10(8)21-11(19-20-12(21)22)9-7-17-5-6-18-9/h1-7H,(H,20,22)
InChIKeyOATXUJVUGQPUHK-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.41
Rot. Bonds2

About 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 934833) has the molecular formula C13H8F3N5S and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID934833
Molecular FormulaC13H8F3N5S
Molecular Weight323.30 g/mol
Exact Mass323.05
IUPAC Name3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C13H8F3N5S/c14-13(15,16)8-3-1-2-4-10(8)21-11(19-20-12(21)22)9-7-17-5-6-18-9/h1-7H,(H,20,22)
InChIKeyOATXUJVUGQPUHK-UHFFFAOYSA-N
XLogP3.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 934833) is 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccccc1-n1c(-c2cnccn2)n[nH]c1=S.
What is the InChIKey of 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OATXUJVUGQPUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5S/c14-13(15,16)8-3-1-2-4-10(8)21-11(19-20-12(21)22)9-7-17-5-6-18-9/h1-7H,(H,20,22).
What are the key properties of 3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-pyrazin-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 323.30 g/mol, XLogP of 3.41, 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-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 934833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).