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

C8H10F3N3S — CID 165469191

IUPAC3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(C2CCC2)n[nH]c1=S
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)4-14-6(5-2-1-3-5)12-13-7(14)15/h5H,1-4H2,(H,13,15)
InChIKeySBWSASAJJFZEMJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.77
Rot. Bonds2

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

3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165469191) has the molecular formula C8H10F3N3S and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165469191
Molecular FormulaC8H10F3N3S
Molecular Weight237.25 g/mol
Exact Mass237.05
IUPAC Name3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(C2CCC2)n[nH]c1=S
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)4-14-6(5-2-1-3-5)12-13-7(14)15/h5H,1-4H2,(H,13,15)
InChIKeySBWSASAJJFZEMJ-UHFFFAOYSA-N
XLogP2.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 165469191) is 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)Cn1c(C2CCC2)n[nH]c1=S.
What is the InChIKey of 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SBWSASAJJFZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3S/c9-8(10,11)4-14-6(5-2-1-3-5)12-13-7(14)15/h5H,1-4H2,(H,13,15).
What are the key properties of 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165469191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).