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

C15H27F3N3+ — CID 156600041

IUPAC4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C15H27F3N3/c1-2-3-4-5-6-7-8-9-11-20-13-19-21(14-20)12-10-15(16,17)18/h13-14H,2-12H2,1H3/q+1
InChIKeyPFLBTZDUXKLESB-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.26
Rot. Bonds11

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

4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 156600041) has the molecular formula C15H27F3N3+ and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID156600041
Molecular FormulaC15H27F3N3+
Molecular Weight306.40 g/mol
Exact Mass306.22
IUPAC Name4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C15H27F3N3/c1-2-3-4-5-6-7-8-9-11-20-13-19-21(14-20)12-10-15(16,17)18/h13-14H,2-12H2,1H3/q+1
InChIKeyPFLBTZDUXKLESB-UHFFFAOYSA-N
XLogP4.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 156600041) is 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is CCCCCCCCCC[n+]1cnn(CCC(F)(F)F)c1.
What is the InChIKey of 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is PFLBTZDUXKLESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N3/c1-2-3-4-5-6-7-8-9-11-20-13-19-21(14-20)12-10-15(16,17)18/h13-14H,2-12H2,1H3/q+1.
What are the key properties of 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 306.40 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).