4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C9H12F3N3S — CID 165469810

IUPAC4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)7-13-14-8(16)15(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,14,16)
InChIKeyNXWPJRUBQBROFV-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.46
Rot. Bonds1

About 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165469810) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165469810
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)7-13-14-8(16)15(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,14,16)
InChIKeyNXWPJRUBQBROFV-UHFFFAOYSA-N
XLogP3.46
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-3-(trifluoromethyl)-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 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 165469810) is 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NXWPJRUBQBROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c10-9(11,12)7-13-14-8(16)15(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,14,16).
What are the key properties of 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.28 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).