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

C11H16F3N3S — CID 104622363

IUPAC4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H16F3N3S/c1-2-17-9(15-16-10(17)18)7-5-3-4-6-8(7)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyCZKIUXBGFOEXBC-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.80
Rot. Bonds2

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

4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (PubChem CID 104622363) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
PubChem CID104622363
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C11H16F3N3S/c1-2-17-9(15-16-10(17)18)7-5-3-4-6-8(7)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyCZKIUXBGFOEXBC-UHFFFAOYSA-N
XLogP3.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.80
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

4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622370
4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 113433984
4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 17022621
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 7021654
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102557871
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43645509
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (CID 104622363) is 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is CCn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CZKIUXBGFOEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-2-17-9(15-16-10(17)18)7-5-3-4-6-8(7)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,18).
What are the key properties of 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 279.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104622363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).