2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium

C11H12F3N4+ — CID 123567297

IUPAC2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium
SMILESCCn1nc(C(F)(F)F)nc1-c1cccc[n+]1C
InChIInChI=1S/C11H12F3N4/c1-3-18-9(8-6-4-5-7-17(8)2)15-10(16-18)11(12,13)14/h4-7H,3H2,1-2H3/q+1
InChIKeyMVVZITMXTBLDBV-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.81
Rot. Bonds2

About 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium

2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium (PubChem CID 123567297) has the molecular formula C11H12F3N4+ and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium
PubChem CID123567297
Molecular FormulaC11H12F3N4+
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium
SMILESCCn1nc(C(F)(F)F)nc1-c1cccc[n+]1C
InChIInChI=1S/C11H12F3N4/c1-3-18-9(8-6-4-5-7-17(8)2)15-10(16-18)11(12,13)14/h4-7H,3H2,1-2H3/q+1
InChIKeyMVVZITMXTBLDBV-UHFFFAOYSA-N
XLogP1.81
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium (CID 123567297) is 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium is CCn1nc(C(F)(F)F)nc1-c1cccc[n+]1C.
What is the InChIKey of 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium?
The InChIKey is MVVZITMXTBLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N4/c1-3-18-9(8-6-4-5-7-17(8)2)15-10(16-18)11(12,13)14/h4-7H,3H2,1-2H3/q+1.
What are the key properties of 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium?
2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium has a molecular weight of 257.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 123567297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).