methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate

C14H10N4O4 — CID 167806796

IUPACmethyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc3ccc(C#N)cn3c2=O)o1
InChIInChI=1S/C14H10N4O4/c1-21-13(19)11-4-3-10(22-11)8-18-14(20)17-7-9(6-15)2-5-12(17)16-18/h2-5,7H,8H2,1H3
InChIKeyKPLMDEKSSYQJRK-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.80
Rot. Bonds3

About methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate

methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate (PubChem CID 167806796) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate
PubChem CID167806796
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Namemethyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc3ccc(C#N)cn3c2=O)o1
InChIInChI=1S/C14H10N4O4/c1-21-13(19)11-4-3-10(22-11)8-18-14(20)17-7-9(6-15)2-5-12(17)16-18/h2-5,7H,8H2,1H3
InChIKeyKPLMDEKSSYQJRK-UHFFFAOYSA-N
XLogP0.80
TPSA102.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate (CID 167806796) is methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc3ccc(C#N)cn3c2=O)o1.
What is the InChIKey of methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate?
The InChIKey is KPLMDEKSSYQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-21-13(19)11-4-3-10(22-11)8-18-14(20)17-7-9(6-15)2-5-12(17)16-18/h2-5,7H,8H2,1H3.
What are the key properties of methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate?
methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-cyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 167806796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).