2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid

C16H20N4O5 — CID 119215156

IUPAC2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCn2nc3ccccn3c2=O)CCOCC1
InChIInChI=1S/C16H20N4O5/c21-13(17-16(11-14(22)23)5-9-25-10-6-16)4-8-20-15(24)19-7-2-1-3-12(19)18-20/h1-3,7H,4-6,8-11H2,(H,17,21)(H,22,23)
InChIKeyXVJPYGRYFFGTKN-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.03
Rot. Bonds6

About 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid

2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119215156) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119215156
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCn2nc3ccccn3c2=O)CCOCC1
InChIInChI=1S/C16H20N4O5/c21-13(17-16(11-14(22)23)5-9-25-10-6-16)4-8-20-15(24)19-7-2-1-3-12(19)18-20/h1-3,7H,4-6,8-11H2,(H,17,21)(H,22,23)
InChIKeyXVJPYGRYFFGTKN-UHFFFAOYSA-N
XLogP0.03
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid (CID 119215156) is 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)CCn2nc3ccccn3c2=O)CCOCC1.
What is the InChIKey of 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is XVJPYGRYFFGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c21-13(17-16(11-14(22)23)5-9-25-10-6-16)4-8-20-15(24)19-7-2-1-3-12(19)18-20/h1-3,7H,4-6,8-11H2,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).