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

C6H9F3N4S — CID 60890263

IUPAC4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C
InChIInChI=1S/C6H9F3N4S/c1-12(3-6(7,8)9)4-10-11-5(14)13(4)2/h3H2,1-2H3,(H,11,14)
InChIKeyBKUWMOPKQNDLAB-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.48
Rot. Bonds2

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

4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 60890263) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID60890263
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC(F)(F)F)c1n[nH]c(=S)n1C
InChIInChI=1S/C6H9F3N4S/c1-12(3-6(7,8)9)4-10-11-5(14)13(4)2/h3H2,1-2H3,(H,11,14)
InChIKeyBKUWMOPKQNDLAB-UHFFFAOYSA-N
XLogP1.48
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.48
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-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 60890263) is 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CC(F)(F)F)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BKUWMOPKQNDLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-12(3-6(7,8)9)4-10-11-5(14)13(4)2/h3H2,1-2H3,(H,11,14).
What are the key properties of 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 226.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60890263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).