ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate

C12H13N3O3S — CID 60626192

IUPACethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
SMILESCCOC(=O)CC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C12H13N3O3S/c1-2-18-11(17)7-9(16)8-19-12-14-13-10-5-3-4-6-15(10)12/h3-6H,2,7-8H2,1H3
InChIKeyWUMGPMCKYSTAJN-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.34
Rot. Bonds6

About ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate

ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate (PubChem CID 60626192) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
PubChem CID60626192
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
SMILESCCOC(=O)CC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C12H13N3O3S/c1-2-18-11(17)7-9(16)8-19-12-14-13-10-5-3-4-6-15(10)12/h3-6H,2,7-8H2,1H3
InChIKeyWUMGPMCKYSTAJN-UHFFFAOYSA-N
XLogP1.34
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetate
CID 79357243
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
ethyl 2,5-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7558312
N-[(2R)-pentan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2434105
2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 63099315
methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 62849657
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
2-[methyl-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-N-propylacetamide
CID 9373409
2-methyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 62851071
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate?
The IUPAC name of ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate (CID 60626192) is ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate is CCOC(=O)CC(=O)CSc1nnc2ccccn12.
What is the InChIKey of ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate?
The InChIKey is WUMGPMCKYSTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-11(17)7-9(16)8-19-12-14-13-10-5-3-4-6-15(10)12/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate?
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate has a molecular weight of 279.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate is sourced from PubChem (CID 60626192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).