2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione

C5H8F3N3S — CID 153225613

IUPAC2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
SMILESCN1NC(C(F)(F)F)N(C)C1=S
InChIInChI=1S/C5H8F3N3S/c1-10-3(5(6,7)8)9-11(2)4(10)12/h3,9H,1-2H3
InChIKeyWONOYJOBYQPZOT-UHFFFAOYSA-N
MW199.20 g/mol
LogP0.54
Rot. Bonds

About 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione

2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione (PubChem CID 153225613) has the molecular formula C5H8F3N3S and a molecular weight of 199.20 g/mol. Its IUPAC name is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
PubChem CID153225613
Molecular FormulaC5H8F3N3S
Molecular Weight199.20 g/mol
Exact Mass199.04
IUPAC Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
SMILESCN1NC(C(F)(F)F)N(C)C1=S
InChIInChI=1S/C5H8F3N3S/c1-10-3(5(6,7)8)9-11(2)4(10)12/h3,9H,1-2H3
InChIKeyWONOYJOBYQPZOT-UHFFFAOYSA-N
XLogP0.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

C4H6F3N3S
CID 19774618
4-Ethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
CID 53853779
Potassium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
CID 173129835
1-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazolidine
CID 152186246
1,4,5-Trimethyl-1,2,4-triazolidine-3-thione
CID 20615651
CID 77621020
CID 77621020

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione (CID 153225613) is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione is CN1NC(C(F)(F)F)N(C)C1=S.
What is the InChIKey of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is WONOYJOBYQPZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3S/c1-10-3(5(6,7)8)9-11(2)4(10)12/h3,9H,1-2H3.
What are the key properties of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 199.20 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 153225613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).