3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid

C13H12N5O2+ — CID 156748765

IUPAC3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc3ncccn3n2)cc1
InChIInChI=1S/C13H11N5O2/c19-11(20)4-9-17-7-2-10(3-8-17)12-15-13-14-5-1-6-18(13)16-12/h1-3,5-8H,4,9H2/p+1
InChIKeyIDRXVVGLNCGYIW-UHFFFAOYSA-O
MW270.27 g/mol
LogP0.55
Rot. Bonds4

About 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid

3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid (PubChem CID 156748765) has the molecular formula C13H12N5O2+ and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid
PubChem CID156748765
Molecular FormulaC13H12N5O2+
Molecular Weight270.27 g/mol
Exact Mass270.10
IUPAC Name3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc3ncccn3n2)cc1
InChIInChI=1S/C13H11N5O2/c19-11(20)4-9-17-7-2-10(3-8-17)12-15-13-14-5-1-6-18(13)16-12/h1-3,5-8H,4,9H2/p+1
InChIKeyIDRXVVGLNCGYIW-UHFFFAOYSA-O
XLogP0.55
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
2-pyrimidin-5-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 155817864
5-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-pyridin-2-one
CID 135966836
3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid
CID 156748740
N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 23795774
N-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)benzamide
CID 47060460
N-[(1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824669
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
N-[2-[4-(dimethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46981638
2-[propan-2-yl-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]acetic acid
CID 120580810
2-thiophen-2-yl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 47076133
3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid
CID 130207959

Frequently Asked Questions

What is the IUPAC name of 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid (CID 156748765) is 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2nc3ncccn3n2)cc1.
What is the InChIKey of 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is IDRXVVGLNCGYIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N5O2/c19-11(20)4-9-17-7-2-10(3-8-17)12-15-13-14-5-1-6-18(13)16-12/h1-3,5-8H,4,9H2/p+1.
What are the key properties of 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid?
3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 270.27 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 156748765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).