4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C9H9F3N3+ — CID 123549338

IUPAC4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESCC1=C[N+]2(C)C(=NN=C2C(F)(F)F)C=C1
InChIInChI=1S/C9H9F3N3/c1-6-3-4-7-13-14-8(9(10,11)12)15(7,2)5-6/h3-5H,1-2H3/q+1
InChIKeyUIZMMFIAABPGFJ-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.19
Rot. Bonds

About 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium

4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 123549338) has the molecular formula C9H9F3N3+ and a molecular weight of 216.19 g/mol. Its IUPAC name is 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

Compound Name4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium
PubChem CID123549338
Molecular FormulaC9H9F3N3+
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESCC1=C[N+]2(C)C(=NN=C2C(F)(F)F)C=C1
InChIInChI=1S/C9H9F3N3/c1-6-3-4-7-13-14-8(9(10,11)12)15(7,2)5-6/h3-5H,1-2H3/q+1
InChIKeyUIZMMFIAABPGFJ-UHFFFAOYSA-N
XLogP2.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4,7-Dimethyl-2,2-bis(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine
CID 17390122
1-ethenyl-N-methyl-5-(trifluoromethyl)pyridin-2-imine
CID 146477817
1-Prop-2-enyl-5-(trifluoromethyl)pyridin-2-imine
CID 155236683

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The IUPAC name of 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 123549338) is 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium.
What is the SMILES notation for 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The canonical SMILES for 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium is CC1=C[N+]2(C)C(=NN=C2C(F)(F)F)C=C1.
What is the InChIKey of 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The InChIKey is UIZMMFIAABPGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N3/c1-6-3-4-7-13-14-8(9(10,11)12)15(7,2)5-6/h3-5H,1-2H3/q+1.
What are the key properties of 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 216.19 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 123549338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).