methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid

C15H14F3N6O4+ — CID 156710983

IUPACmethyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cnn3cnnc3n2)cc1
InChIInChI=1S/C12H10N6O2.C3H3F3O2/c19-11(20)3-6-17-4-1-9(2-5-17)10-7-14-18-8-13-16-12(18)15-10;1-8-2(7)3(4,5)6/h1-2,4-5,7-8H,3,6H2;1H3/p+1
InChIKeyWBXSDLIBJXWMSL-UHFFFAOYSA-O
MW399.31 g/mol
LogP0.67
Rot. Bonds4

About methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid

methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid (PubChem CID 156710983) has the molecular formula C15H14F3N6O4+ and a molecular weight of 399.31 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid
PubChem CID156710983
Molecular FormulaC15H14F3N6O4+
Molecular Weight399.31 g/mol
Exact Mass399.10
IUPAC Namemethyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cnn3cnnc3n2)cc1
InChIInChI=1S/C12H10N6O2.C3H3F3O2/c19-11(20)3-6-17-4-1-9(2-5-17)10-7-14-18-8-13-16-12(18)15-10;1-8-2(7)3(4,5)6/h1-2,4-5,7-8H,3,6H2;1H3/p+1
InChIKeyWBXSDLIBJXWMSL-UHFFFAOYSA-O
XLogP0.67
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid (CID 156710983) is methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid is COC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cnn3cnnc3n2)cc1.
What is the InChIKey of methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is WBXSDLIBJXWMSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N6O2.C3H3F3O2/c19-11(20)3-6-17-4-1-9(2-5-17)10-7-14-18-8-13-16-12(18)15-10;1-8-2(7)3(4,5)6/h1-2,4-5,7-8H,3,6H2;1H3/p+1.
What are the key properties of methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid?
methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 399.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 156710983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).