3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid

C12H14N4O3 — CID 107460616

IUPAC3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCn2ccccc2=O)nn1
InChIInChI=1S/C12H14N4O3/c17-11-3-1-2-6-15(11)7-8-16-9-10(13-14-16)4-5-12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19)
InChIKeyDBLFGYDPHRJXRR-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.16
Rot. Bonds6

About 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid

3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid (PubChem CID 107460616) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
PubChem CID107460616
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCn2ccccc2=O)nn1
InChIInChI=1S/C12H14N4O3/c17-11-3-1-2-6-15(11)7-8-16-9-10(13-14-16)4-5-12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19)
InChIKeyDBLFGYDPHRJXRR-UHFFFAOYSA-N
XLogP0.16
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(3-chloropropyl)triazol-1-yl]ethyl]pyridin-2-one
CID 113374629
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid
CID 126842893
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one
CID 154787634
3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanoic acid
CID 82897429

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid (CID 107460616) is 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCn2ccccc2=O)nn1.
What is the InChIKey of 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is DBLFGYDPHRJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-11-3-1-2-6-15(11)7-8-16-9-10(13-14-16)4-5-12(18)19/h1-3,6,9H,4-5,7-8H2,(H,18,19).
What are the key properties of 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).