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

C11H9F13N3+ — CID 156600054

IUPAC4-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9F13N3/c1-26-4-25-27(5-26)3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H,2-3H2,1H3/q+1
InChIKeyRXKWWEMRIZQMEI-UHFFFAOYSA-N
MW430.19 g/mol
LogP3.84
Rot. Bonds7

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

4-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (PubChem CID 156600054) has the molecular formula C11H9F13N3+ and a molecular weight of 430.19 g/mol. Its IUPAC name is 4-methyl-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-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
PubChem CID156600054
Molecular FormulaC11H9F13N3+
Molecular Weight430.19 g/mol
Exact Mass430.06
IUPAC Name4-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9F13N3/c1-26-4-25-27(5-26)3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H,2-3H2,1H3/q+1
InChIKeyRXKWWEMRIZQMEI-UHFFFAOYSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 53.84
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-methyl-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-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (CID 156600054) is 4-methyl-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-methyl-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-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is C[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-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The InChIKey is RXKWWEMRIZQMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13N3/c1-26-4-25-27(5-26)3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H,2-3H2,1H3/q+1.
What are the key properties of 4-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
4-methyl-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 430.19 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 156600054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).