4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate

C6H8F3N3S — CID 58997903

IUPAC4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCc1n(CC(F)(F)F)nc([S-])[n+]1C
InChIInChI=1S/C6H8F3N3S/c1-4-11(2)5(13)10-12(4)3-6(7,8)9/h3H2,1-2H3
InChIKeyAAAWTCBERBOTCF-UHFFFAOYSA-N
MW211.21 g/mol
LogP0.48
Rot. Bonds1

About 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate

4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997903) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997903
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCc1n(CC(F)(F)F)nc([S-])[n+]1C
InChIInChI=1S/C6H8F3N3S/c1-4-11(2)5(13)10-12(4)3-6(7,8)9/h3H2,1-2H3
InChIKeyAAAWTCBERBOTCF-UHFFFAOYSA-N
XLogP0.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 550302
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate (CID 58997903) is 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate is Cc1n(CC(F)(F)F)nc([S-])[n+]1C.
What is the InChIKey of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is AAAWTCBERBOTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-4-11(2)5(13)10-12(4)3-6(7,8)9/h3H2,1-2H3.
What are the key properties of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate?
4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 211.21 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).