1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

C15H11F3N3+ — CID 15783829

IUPAC1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESFC(F)(F)c1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C15H11F3N3/c16-15(17,18)14-19-21(13-9-5-2-6-10-13)11-20(14)12-7-3-1-4-8-12/h1-11H/q+1
InChIKeyZOUWGSZMLJYIBS-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.17
Rot. Bonds2

About 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (PubChem CID 15783829) has the molecular formula C15H11F3N3+ and a molecular weight of 290.27 g/mol. Its IUPAC name is 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
PubChem CID15783829
Molecular FormulaC15H11F3N3+
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESFC(F)(F)c1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C15H11F3N3/c16-15(17,18)14-19-21(13-9-5-2-6-10-13)11-20(14)12-7-3-1-4-8-12/h1-11H/q+1
InChIKeyZOUWGSZMLJYIBS-UHFFFAOYSA-N
XLogP3.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
3,4-Diphenyl-4H-1,2,4-triazole
CID 5199040
3,5-Dimethyl-4-phenyl-1,2,4-triazole
CID 12216888
(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24701192
2-(4-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile
CID 4613256
3-Methylthio-1,4-diphenyl-1H-1,3,4-triazolium
CID 2824843
[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 52416427
3-(2-Methylpropyl)-4-phenyl-1,2,4-triazole
CID 115393287
4-(4-Fluorophenyl)-3-methyl-1,2,4-triazole
CID 137653706
1,5-Diphenyl-3-trifluoromethyl-1h-1,2,4-triazole
CID 14027596

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (CID 15783829) is 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is FC(F)(F)c1nn(-c2ccccc2)c[n+]1-c1ccccc1.
What is the InChIKey of 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The InChIKey is ZOUWGSZMLJYIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N3/c16-15(17,18)14-19-21(13-9-5-2-6-10-13)11-20(14)12-7-3-1-4-8-12/h1-11H/q+1.
What are the key properties of 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium has a molecular weight of 290.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 15783829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).