methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate

C13H11N3O3S — CID 71920692

IUPACmethyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1nc2ccccn2c1=O
InChIInChI=1S/C13H11N3O3S/c1-19-12(17)11-9(5-7-20-11)8-16-13(18)15-6-3-2-4-10(15)14-16/h2-7H,8H2,1H3
InChIKeyJLZNNQVTDQYUJL-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.39
Rot. Bonds3

About methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate

methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate (PubChem CID 71920692) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate
PubChem CID71920692
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1nc2ccccn2c1=O
InChIInChI=1S/C13H11N3O3S/c1-19-12(17)11-9(5-7-20-11)8-16-13(18)15-6-3-2-4-10(15)14-16/h2-7H,8H2,1H3
InChIKeyJLZNNQVTDQYUJL-UHFFFAOYSA-N
XLogP1.39
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate (CID 71920692) is methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate is COC(=O)c1sccc1Cn1nc2ccccn2c1=O.
What is the InChIKey of methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate?
The InChIKey is JLZNNQVTDQYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-19-12(17)11-9(5-7-20-11)8-16-13(18)15-6-3-2-4-10(15)14-16/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate?
methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 71920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).