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

C4H6F3N3S — CID 19774618

IUPAC4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
SMILESCN1C(=S)NNC1C(F)(F)F
InChIInChI=1S/C4H6F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h2,8H,1H3,(H,9,11)
InChIKeyULSYSYFZVLWDAH-UHFFFAOYSA-N
MW185.17 g/mol
LogP0.20
Rot. Bonds

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

4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione (PubChem CID 19774618) has the molecular formula C4H6F3N3S and a molecular weight of 185.17 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
PubChem CID19774618
Molecular FormulaC4H6F3N3S
Molecular Weight185.17 g/mol
Exact Mass185.02
IUPAC Name4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione
SMILESCN1C(=S)NNC1C(F)(F)F
InChIInChI=1S/C4H6F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h2,8H,1H3,(H,9,11)
InChIKeyULSYSYFZVLWDAH-UHFFFAOYSA-N
XLogP0.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione (CID 19774618) is 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione is CN1C(=S)NNC1C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is ULSYSYFZVLWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h2,8H,1H3,(H,9,11).
What are the key properties of 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione?
4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 185.17 g/mol, XLogP of 0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 19774618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).