4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium

C13H18F6N6+2 — CID 102350906

IUPAC4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium
SMILESFC(F)(F)CCC[n+]1cnn(Cn2c[n+](CCCC(F)(F)F)cn2)c1
InChIInChI=1S/C13H18F6N6/c14-12(15,16)3-1-5-22-7-20-24(9-22)11-25-10-23(8-21-25)6-2-4-13(17,18)19/h7-10H,1-6,11H2/q+2
InChIKeyQVTWGOCFGUITQP-UHFFFAOYSA-N
MW372.32 g/mol
LogP1.85
Rot. Bonds8

About 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium

4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium (PubChem CID 102350906) has the molecular formula C13H18F6N6+2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium
PubChem CID102350906
Molecular FormulaC13H18F6N6+2
Molecular Weight372.32 g/mol
Exact Mass372.15
IUPAC Name4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium
SMILESFC(F)(F)CCC[n+]1cnn(Cn2c[n+](CCCC(F)(F)F)cn2)c1
InChIInChI=1S/C13H18F6N6/c14-12(15,16)3-1-5-22-7-20-24(9-22)11-25-10-23(8-21-25)6-2-4-13(17,18)19/h7-10H,1-6,11H2/q+2
InChIKeyQVTWGOCFGUITQP-UHFFFAOYSA-N
XLogP1.85
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium (CID 102350906) is 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium is FC(F)(F)CCC[n+]1cnn(Cn2c[n+](CCCC(F)(F)F)cn2)c1.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium?
The InChIKey is QVTWGOCFGUITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N6/c14-12(15,16)3-1-5-22-7-20-24(9-22)11-25-10-23(8-21-25)6-2-4-13(17,18)19/h7-10H,1-6,11H2/q+2.
What are the key properties of 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium?
4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium has a molecular weight of 372.32 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)-1-[[4-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 102350906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).