ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate

C11H10N4O3 — CID 135980014

IUPACethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccn2)[nH]c1=O
InChIInChI=1S/C11H10N4O3/c1-2-18-11(17)8-10(16)13-9(15-14-8)7-5-3-4-6-12-7/h3-6H,2H2,1H3,(H,13,15,16)
InChIKeyNDKNJYTZXPCJNH-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.40
Rot. Bonds3

About ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate

ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate (PubChem CID 135980014) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate
PubChem CID135980014
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Nameethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccn2)[nH]c1=O
InChIInChI=1S/C11H10N4O3/c1-2-18-11(17)8-10(16)13-9(15-14-8)7-5-3-4-6-12-7/h3-6H,2H2,1H3,(H,13,15,16)
InChIKeyNDKNJYTZXPCJNH-UHFFFAOYSA-N
XLogP0.40
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate (CID 135980014) is ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccccn2)[nH]c1=O.
What is the InChIKey of ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate?
The InChIKey is NDKNJYTZXPCJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-2-18-11(17)8-10(16)13-9(15-14-8)7-5-3-4-6-12-7/h3-6H,2H2,1H3,(H,13,15,16).
What are the key properties of ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate?
ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate has a molecular weight of 246.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3-pyridin-2-yl-4H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 135980014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).