2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate

C5H4N3O4- — CID 4536079

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate
SMILESO=C([O-])Cc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c9-3(10)1-2-4(11)6-5(12)8-7-2/h1H2,(H,9,10)(H2,6,8,11,12)/p-1
InChIKeyGZJVDADUPNZONF-UHFFFAOYSA-M
MW170.10 g/mol
LogP-3.25
Rot. Bonds2

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate (PubChem CID 4536079) has the molecular formula C5H4N3O4- and a molecular weight of 170.10 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate
PubChem CID4536079
Molecular FormulaC5H4N3O4-
Molecular Weight170.10 g/mol
Exact Mass170.02
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate
SMILESO=C([O-])Cc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c9-3(10)1-2-4(11)6-5(12)8-7-2/h1H2,(H,9,10)(H2,6,8,11,12)/p-1
InChIKeyGZJVDADUPNZONF-UHFFFAOYSA-M
XLogP-3.25
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.10
LogP ≤ 5-3.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate (CID 4536079) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate is O=C([O-])Cc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate?
The InChIKey is GZJVDADUPNZONF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5N3O4/c9-3(10)1-2-4(11)6-5(12)8-7-2/h1H2,(H,9,10)(H2,6,8,11,12)/p-1.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate has a molecular weight of 170.10 g/mol, XLogP of -3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate is sourced from PubChem (CID 4536079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).