methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate

C11H9F4N5O2 — CID 168867328

IUPACmethyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cnc(NCC(F)(F)F)c(F)c2)nn1
InChIInChI=1S/C11H9F4N5O2/c1-22-10(21)8-4-20(19-18-8)6-2-7(12)9(16-3-6)17-5-11(13,14)15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyNZMLFBQGDRXMPG-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.56
Rot. Bonds4

About methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate

methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate (PubChem CID 168867328) has the molecular formula C11H9F4N5O2 and a molecular weight of 319.22 g/mol. Its IUPAC name is methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate
PubChem CID168867328
Molecular FormulaC11H9F4N5O2
Molecular Weight319.22 g/mol
Exact Mass319.07
IUPAC Namemethyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cnc(NCC(F)(F)F)c(F)c2)nn1
InChIInChI=1S/C11H9F4N5O2/c1-22-10(21)8-4-20(19-18-8)6-2-7(12)9(16-3-6)17-5-11(13,14)15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyNZMLFBQGDRXMPG-UHFFFAOYSA-N
XLogP1.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate (CID 168867328) is methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate is COC(=O)c1cn(-c2cnc(NCC(F)(F)F)c(F)c2)nn1.
What is the InChIKey of methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate?
The InChIKey is NZMLFBQGDRXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N5O2/c1-22-10(21)8-4-20(19-18-8)6-2-7(12)9(16-3-6)17-5-11(13,14)15/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate?
methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate has a molecular weight of 319.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 168867328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).