2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid

C11H13N3O3S — CID 63099315

IUPAC2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
SMILESCCOC(CSc1nnc2ccccn12)C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-2-17-8(10(15)16)7-18-11-13-12-9-5-3-4-6-14(9)11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyKLORUEBYYZTRKA-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.31
Rot. Bonds6

About 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid

2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid (PubChem CID 63099315) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
PubChem CID63099315
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
SMILESCCOC(CSc1nnc2ccccn12)C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-2-17-8(10(15)16)7-18-11-13-12-9-5-3-4-6-14(9)11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyKLORUEBYYZTRKA-UHFFFAOYSA-N
XLogP1.31
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The IUPAC name of 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid (CID 63099315) is 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid is CCOC(CSc1nnc2ccccn12)C(=O)O.
What is the InChIKey of 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The InChIKey is KLORUEBYYZTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-17-8(10(15)16)7-18-11-13-12-9-5-3-4-6-14(9)11/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63099315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).