potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate

C4H3F3KN3S — CID 158595514

IUPACpotassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
SMILESCn1c([S-])nnc1C(F)(F)F.[K+]
InChIInChI=1S/C4H4F3N3S.K/c1-10-2(4(5,6)7)8-9-3(10)11;/h1H3,(H,9,11);/q;+1/p-1
InChIKeySCIIFAMZUAZYFG-UHFFFAOYSA-M
MW221.25 g/mol
LogP-2.26
Rot. Bonds

About potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate

potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate (PubChem CID 158595514) has the molecular formula C4H3F3KN3S and a molecular weight of 221.25 g/mol. Its IUPAC name is potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
PubChem CID158595514
Molecular FormulaC4H3F3KN3S
Molecular Weight221.25 g/mol
Exact Mass220.96
IUPAC Namepotassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
SMILESCn1c([S-])nnc1C(F)(F)F.[K+]
InChIInChI=1S/C4H4F3N3S.K/c1-10-2(4(5,6)7)8-9-3(10)11;/h1H3,(H,9,11);/q;+1/p-1
InChIKeySCIIFAMZUAZYFG-UHFFFAOYSA-M
XLogP-2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
sodium 4-methyl-5-trifluoromethyl-4H-1,2,4-triazole-3-sulphonate
CID 23720353
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666
1,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997891
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
3,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59887060
1-Methyl-5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazole
CID 69661814
3,4-Dimethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazole
CID 118466155
4-(Difluoromethyl)-3,5-dimethyl-1,2,4-triazole
CID 118614370

Frequently Asked Questions

What is the IUPAC name of potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate (CID 158595514) is potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate is Cn1c([S-])nnc1C(F)(F)F.[K+].
What is the InChIKey of potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The InChIKey is SCIIFAMZUAZYFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F3N3S.K/c1-10-2(4(5,6)7)8-9-3(10)11;/h1H3,(H,9,11);/q;+1/p-1.
What are the key properties of potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate has a molecular weight of 221.25 g/mol, XLogP of -2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 158595514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).