1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione

C6H9F3N4S — CID 115520989

IUPAC1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCCCn1[nH]nnc1=S
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)3-1-2-4-13-5(14)10-11-12-13/h1-4H2,(H,10,12,14)
InChIKeyYIEOEWVALIOKPX-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.07
Rot. Bonds4

About 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione

1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione (PubChem CID 115520989) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
PubChem CID115520989
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCCCn1[nH]nnc1=S
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)3-1-2-4-13-5(14)10-11-12-13/h1-4H2,(H,10,12,14)
InChIKeyYIEOEWVALIOKPX-UHFFFAOYSA-N
XLogP2.07
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5,5,5-trifluoropentyl)-2H-tetrazole-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 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione (CID 115520989) is 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione is FC(F)(F)CCCCn1[nH]nnc1=S.
What is the InChIKey of 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione?
The InChIKey is YIEOEWVALIOKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)3-1-2-4-13-5(14)10-11-12-13/h1-4H2,(H,10,12,14).
What are the key properties of 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione?
1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione has a molecular weight of 226.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 115520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).