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

C5H6F3N3S — CID 58997891

IUPAC1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCn1nc([S-])[n+](C)c1C(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-10-3(5(6,7)8)11(2)9-4(10)12/h1-2H3
InChIKeyAOWDLPYOBKMKIJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.17
Rot. Bonds

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

1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997891) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997891
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC Name1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCn1nc([S-])[n+](C)c1C(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-10-3(5(6,7)8)11(2)9-4(10)12/h1-2H3
InChIKeyAOWDLPYOBKMKIJ-UHFFFAOYSA-N
XLogP0.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.17
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
4-Methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
CID 23067454
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 17770305
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
5-Chloro-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 20026137
N,N,2-trimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 22091030
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate (CID 58997891) is 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate is Cn1nc([S-])[n+](C)c1C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is AOWDLPYOBKMKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-10-3(5(6,7)8)11(2)9-4(10)12/h1-2H3.
What are the key properties of 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 197.19 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).