4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

C9H15F3N3+ — CID 156600088

IUPAC4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C9H15F3N3/c1-2-3-5-14-7-13-15(8-14)6-4-9(10,11)12/h7-8H,2-6H2,1H3/q+1
InChIKeyZNPVLQJPDRNCLA-UHFFFAOYSA-N
MW222.23 g/mol
LogP1.92
Rot. Bonds5

About 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 156600088) has the molecular formula C9H15F3N3+ and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID156600088
Molecular FormulaC9H15F3N3+
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C9H15F3N3/c1-2-3-5-14-7-13-15(8-14)6-4-9(10,11)12/h7-8H,2-6H2,1H3/q+1
InChIKeyZNPVLQJPDRNCLA-UHFFFAOYSA-N
XLogP1.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 156600088) is 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is CCCC[n+]1cnn(CCC(F)(F)F)c1.
What is the InChIKey of 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is ZNPVLQJPDRNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N3/c1-2-3-5-14-7-13-15(8-14)6-4-9(10,11)12/h7-8H,2-6H2,1H3/q+1.
What are the key properties of 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 222.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).