methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid

C15H14F3N6O5+ — CID 156710956

IUPACmethyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nnc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C12H10N6O3.C3H3F3O2/c19-9(20)3-6-17-4-1-8(2-5-17)10-11(21)18-12(16-15-10)13-7-14-18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H,19,20);1H3/p+1
InChIKeyXSTSRAOOOFXVEU-UHFFFAOYSA-O
MW415.31 g/mol
LogP-0.04
Rot. Bonds4

About methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid

methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid (PubChem CID 156710956) has the molecular formula C15H14F3N6O5+ and a molecular weight of 415.31 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid
PubChem CID156710956
Molecular FormulaC15H14F3N6O5+
Molecular Weight415.31 g/mol
Exact Mass415.10
IUPAC Namemethyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nnc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C12H10N6O3.C3H3F3O2/c19-9(20)3-6-17-4-1-8(2-5-17)10-11(21)18-12(16-15-10)13-7-14-18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H,19,20);1H3/p+1
InChIKeyXSTSRAOOOFXVEU-UHFFFAOYSA-O
XLogP-0.04
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-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-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid (CID 156710956) is methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid is COC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nnc3nc[nH]n3c2=O)cc1.
What is the InChIKey of methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is XSTSRAOOOFXVEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N6O3.C3H3F3O2/c19-9(20)3-6-17-4-1-8(2-5-17)10-11(21)18-12(16-15-10)13-7-14-18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H,19,20);1H3/p+1.
What are the key properties of methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 415.31 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 156710956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).