4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione

C16H19F3N4S — CID 2565946

IUPAC4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C16H19F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10H2,(H,22,24)
InChIKeyFXZFKGDBRDZYRV-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.08
Rot. Bonds4

About 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2565946) has the molecular formula C16H19F3N4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2565946
Molecular FormulaC16H19F3N4S
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC Name4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C16H19F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10H2,(H,22,24)
InChIKeyFXZFKGDBRDZYRV-UHFFFAOYSA-N
XLogP5.08
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (CID 2565946) is 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1.
What is the InChIKey of 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FXZFKGDBRDZYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10H2,(H,22,24).
What are the key properties of 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 356.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2565946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).