3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid

C13H15N5O3 — CID 82211717

IUPAC3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(=O)Nc1ccccn1
InChIInChI=1S/C13H15N5O3/c1-9-10(5-6-13(20)21)16-17-18(9)8-12(19)15-11-4-2-3-7-14-11/h2-4,7H,5-6,8H2,1H3,(H,20,21)(H,14,15,19)
InChIKeyHXBXRIYSEOLGBZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.64
Rot. Bonds6

About 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid

3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid (PubChem CID 82211717) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
PubChem CID82211717
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(=O)Nc1ccccn1
InChIInChI=1S/C13H15N5O3/c1-9-10(5-6-13(20)21)16-17-18(9)8-12(19)15-11-4-2-3-7-14-11/h2-4,7H,5-6,8H2,1H3,(H,20,21)(H,14,15,19)
InChIKeyHXBXRIYSEOLGBZ-UHFFFAOYSA-N
XLogP0.64
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid (CID 82211717) is 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1CC(=O)Nc1ccccn1.
What is the InChIKey of 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is HXBXRIYSEOLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9-10(5-6-13(20)21)16-17-18(9)8-12(19)15-11-4-2-3-7-14-11/h2-4,7H,5-6,8H2,1H3,(H,20,21)(H,14,15,19).
What are the key properties of 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 82211717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).