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

C6H6N3O4- — CID 3456895

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate
SMILESO=C([O-])CCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)/p-1
InChIKeyFTUSGQKLNKHJQS-UHFFFAOYSA-M
MW184.13 g/mol
LogP-2.86
Rot. Bonds3

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate (PubChem CID 3456895) has the molecular formula C6H6N3O4- and a molecular weight of 184.13 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate
PubChem CID3456895
Molecular FormulaC6H6N3O4-
Molecular Weight184.13 g/mol
Exact Mass184.04
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate
SMILESO=C([O-])CCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)/p-1
InChIKeyFTUSGQKLNKHJQS-UHFFFAOYSA-M
XLogP-2.86
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate (CID 3456895) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate is O=C([O-])CCc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate?
The InChIKey is FTUSGQKLNKHJQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)/p-1.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate has a molecular weight of 184.13 g/mol, XLogP of -2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate is sourced from PubChem (CID 3456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).