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

C12H20F3N3S — CID 18721226

IUPAC1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCC[n+]1c([S-])nn(C)c1C(F)(F)F
InChIInChI=1S/C12H20F3N3S/c1-3-4-5-6-7-8-9-18-10(12(13,14)15)17(2)16-11(18)19/h3-9H2,1-2H3
InChIKeyUMKASECOZDWVPU-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.99
Rot. Bonds7

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

1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 18721226) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
PubChem CID18721226
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCC[n+]1c([S-])nn(C)c1C(F)(F)F
InChIInChI=1S/C12H20F3N3S/c1-3-4-5-6-7-8-9-18-10(12(13,14)15)17(2)16-11(18)19/h3-9H2,1-2H3
InChIKeyUMKASECOZDWVPU-UHFFFAOYSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-3-pyrrolidin-1-yl-1,2,4-triazole
CID 11168351
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
4-Butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849505
4-Cyclohexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 15410228
1,5-Dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721219
4-Dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721247
1-Decyl-3,5-dimethyl-1,2,4-triazole
CID 19047643
3,5-Dimethyl-1-octyl-1,2,4-triazole
CID 54008961
5-Heptyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997914

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate (CID 18721226) is 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate is CCCCCCCC[n+]1c([S-])nn(C)c1C(F)(F)F.
What is the InChIKey of 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is UMKASECOZDWVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-3-4-5-6-7-8-9-18-10(12(13,14)15)17(2)16-11(18)19/h3-9H2,1-2H3.
What are the key properties of 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate?
1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 295.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 18721226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).