4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

C14H15F13N3+ — CID 156600025

IUPAC4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C14H15F13N3/c1-2-3-5-29-7-28-30(8-29)6-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3/q+1
InChIKeyIRJKSKZWUPLERA-UHFFFAOYSA-N
MW472.27 g/mol
LogP5.10
Rot. Bonds10

About 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (PubChem CID 156600025) has the molecular formula C14H15F13N3+ and a molecular weight of 472.27 g/mol. Its IUPAC name is 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
PubChem CID156600025
Molecular FormulaC14H15F13N3+
Molecular Weight472.27 g/mol
Exact Mass472.11
IUPAC Name4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C14H15F13N3/c1-2-3-5-29-7-28-30(8-29)6-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3/q+1
InChIKeyIRJKSKZWUPLERA-UHFFFAOYSA-N
XLogP5.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.27
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (CID 156600025) is 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is CCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The InChIKey is IRJKSKZWUPLERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F13N3/c1-2-3-5-29-7-28-30(8-29)6-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3/q+1.
What are the key properties of 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium has a molecular weight of 472.27 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).