1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone

C9H12F3N4O+ — CID 123987149

IUPAC1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone
SMILESCC(=O)N1CC[n+]2c(C(F)(F)F)nn(C)c2C1
InChIInChI=1S/C9H12F3N4O/c1-6(17)15-3-4-16-7(5-15)14(2)13-8(16)9(10,11)12/h3-5H2,1-2H3/q+1
InChIKeyBEJKOEVAZCIFNY-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.09
Rot. Bonds

About 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone

1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone (PubChem CID 123987149) has the molecular formula C9H12F3N4O+ and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone
PubChem CID123987149
Molecular FormulaC9H12F3N4O+
Molecular Weight249.22 g/mol
Exact Mass249.10
IUPAC Name1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone
SMILESCC(=O)N1CC[n+]2c(C(F)(F)F)nn(C)c2C1
InChIInChI=1S/C9H12F3N4O/c1-6(17)15-3-4-16-7(5-15)14(2)13-8(16)9(10,11)12/h3-5H2,1-2H3/q+1
InChIKeyBEJKOEVAZCIFNY-UHFFFAOYSA-N
XLogP0.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.09
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 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone (CID 123987149) is 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone is CC(=O)N1CC[n+]2c(C(F)(F)F)nn(C)c2C1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone?
The InChIKey is BEJKOEVAZCIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N4O/c1-6(17)15-3-4-16-7(5-15)14(2)13-8(16)9(10,11)12/h3-5H2,1-2H3/q+1.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone?
1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone has a molecular weight of 249.22 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]ethanone is sourced from PubChem (CID 123987149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).