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

C7H10F3N3S — CID 115520801

IUPAC4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCCn1cn[nH]c1=S
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)3-1-2-4-13-5-11-12-6(13)14/h5H,1-4H2,(H,12,14)
InChIKeyZEBUBMNIYOJPCJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.67
Rot. Bonds4

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

4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115520801) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
PubChem CID115520801
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCCn1cn[nH]c1=S
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)3-1-2-4-13-5-11-12-6(13)14/h5H,1-4H2,(H,12,14)
InChIKeyZEBUBMNIYOJPCJ-UHFFFAOYSA-N
XLogP2.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (CID 115520801) is 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)CCCCn1cn[nH]c1=S.
What is the InChIKey of 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEBUBMNIYOJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c8-7(9,10)3-1-2-4-13-5-11-12-6(13)14/h5H,1-4H2,(H,12,14).
What are the key properties of 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).