4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium

C12H15F9N3+ — CID 156600059

IUPAC4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H15F9N3/c1-2-3-5-23-7-22-24(8-23)6-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/q+1
InChIKeySQCRQABCVIBMBQ-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.83
Rot. Bonds8

About 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium

4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (PubChem CID 156600059) has the molecular formula C12H15F9N3+ and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
PubChem CID156600059
Molecular FormulaC12H15F9N3+
Molecular Weight372.26 g/mol
Exact Mass372.11
IUPAC Name4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H15F9N3/c1-2-3-5-23-7-22-24(8-23)6-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/q+1
InChIKeySQCRQABCVIBMBQ-UHFFFAOYSA-N
XLogP3.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.83
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium (CID 156600059) is 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is CCCC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
The InChIKey is SQCRQABCVIBMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9N3/c1-2-3-5-23-7-22-24(8-23)6-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/q+1.
What are the key properties of 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium?
4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium has a molecular weight of 372.26 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).