4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

C8H12F3N3S — CID 115390887

IUPAC4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H12F3N3S/c1-5(2)4-14-6(3-8(9,10)11)12-13-7(14)15/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyKNBULXVYSFLHSF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.70
Rot. Bonds3

About 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390887) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390887
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C8H12F3N3S/c1-5(2)4-14-6(3-8(9,10)11)12-13-7(14)15/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyKNBULXVYSFLHSF-UHFFFAOYSA-N
XLogP2.70
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.70
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-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263753
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 115390887) is 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(CC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KNBULXVYSFLHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-5(2)4-14-6(3-8(9,10)11)12-13-7(14)15/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).