ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate

C8H12N4O4 — CID 55209506

IUPACethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-3-16-5(13)4-12(2)6-7(14)9-8(15)11-10-6/h3-4H2,1-2H3,(H2,9,11,14,15)
InChIKeyCMVXRNSOYCHOSG-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.54
Rot. Bonds4

About ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate

ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate (PubChem CID 55209506) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate
PubChem CID55209506
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-3-16-5(13)4-12(2)6-7(14)9-8(15)11-10-6/h3-4H2,1-2H3,(H2,9,11,14,15)
InChIKeyCMVXRNSOYCHOSG-UHFFFAOYSA-N
XLogP-1.54
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate (CID 55209506) is ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate is CCOC(=O)CN(C)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate?
The InChIKey is CMVXRNSOYCHOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-16-5(13)4-12(2)6-7(14)9-8(15)11-10-6/h3-4H2,1-2H3,(H2,9,11,14,15).
What are the key properties of ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate?
ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate has a molecular weight of 228.21 g/mol, XLogP of -1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetate is sourced from PubChem (CID 55209506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).