ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate

C11H14N4O2 — CID 114788106

IUPACethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nnc(C)c(C)n1
InChIInChI=1S/C11H14N4O2/c1-5-17-10(16)11(4,6-12)9-13-7(2)8(3)14-15-9/h5H2,1-4H3
InChIKeyHZOYQIJYZFFWQJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.83
Rot. Bonds3

About ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate

ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate (PubChem CID 114788106) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
PubChem CID114788106
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nameethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nnc(C)c(C)n1
InChIInChI=1S/C11H14N4O2/c1-5-17-10(16)11(4,6-12)9-13-7(2)8(3)14-15-9/h5H2,1-4H3
InChIKeyHZOYQIJYZFFWQJ-UHFFFAOYSA-N
XLogP0.83
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate (CID 114788106) is ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate is CCOC(=O)C(C)(C#N)c1nnc(C)c(C)n1.
What is the InChIKey of ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate?
The InChIKey is HZOYQIJYZFFWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-5-17-10(16)11(4,6-12)9-13-7(2)8(3)14-15-9/h5H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate?
ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate has a molecular weight of 234.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate is sourced from PubChem (CID 114788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).