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

C11H17F3N4S — CID 60890454

IUPAC4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C11H17F3N4S/c1-17(7-11(12,13)14)9-15-16-10(19)18(9)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,19)
InChIKeyJLJNDEPLYDVDDF-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.44
Rot. Bonds3

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

4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 60890454) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID60890454
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C11H17F3N4S/c1-17(7-11(12,13)14)9-15-16-10(19)18(9)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,19)
InChIKeyJLJNDEPLYDVDDF-UHFFFAOYSA-N
XLogP3.44
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 60890454) is 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CC(F)(F)F)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JLJNDEPLYDVDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-17(7-11(12,13)14)9-15-16-10(19)18(9)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,19).
What are the key properties of 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 294.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60890454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).