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

C6H8F3N3S — CID 115520791

IUPAC4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCn1cn[nH]c1=S
InChIInChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-12-4-10-11-5(12)13/h4H,1-3H2,(H,11,13)
InChIKeyOKTQRJUVNWJAGM-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.28
Rot. Bonds3

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

4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115520791) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID115520791
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCn1cn[nH]c1=S
InChIInChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-12-4-10-11-5(12)13/h4H,1-3H2,(H,11,13)
InChIKeyOKTQRJUVNWJAGM-UHFFFAOYSA-N
XLogP2.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.28
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

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CID 61607742
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CID 63227138
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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione (CID 115520791) is 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)CCCn1cn[nH]c1=S.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OKTQRJUVNWJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c7-6(8,9)2-1-3-12-4-10-11-5(12)13/h4H,1-3H2,(H,11,13).
What are the key properties of 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione?
4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115520791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).