2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C14H10F3N5O5 — CID 167792529

IUPAC2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1coc(Cn2cnc(-c3ccccn3)n2)n1
InChIInChI=1S/C12H9N5O3.C2HF3O2/c18-12(19)9-6-20-10(15-9)5-17-7-14-11(16-17)8-3-1-2-4-13-8;3-2(4,5)1(6)7/h1-4,6-7H,5H2,(H,18,19);(H,6,7)
InChIKeyUNIHBOXEXXHHPD-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.71
Rot. Bonds4

About 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167792529) has the molecular formula C14H10F3N5O5 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167792529
Molecular FormulaC14H10F3N5O5
Molecular Weight385.26 g/mol
Exact Mass385.06
IUPAC Name2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1coc(Cn2cnc(-c3ccccn3)n2)n1
InChIInChI=1S/C12H9N5O3.C2HF3O2/c18-12(19)9-6-20-10(15-9)5-17-7-14-11(16-17)8-3-1-2-4-13-8;3-2(4,5)1(6)7/h1-4,6-7H,5H2,(H,18,19);(H,6,7)
InChIKeyUNIHBOXEXXHHPD-UHFFFAOYSA-N
XLogP1.71
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167792529) is 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1coc(Cn2cnc(-c3ccccn3)n2)n1.
What is the InChIKey of 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UNIHBOXEXXHHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3.C2HF3O2/c18-12(19)9-6-20-10(15-9)5-17-7-14-11(16-17)8-3-1-2-4-13-8;3-2(4,5)1(6)7/h1-4,6-7H,5H2,(H,18,19);(H,6,7).
What are the key properties of 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 385.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167792529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).