1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

C9H9N5O4 — CID 29082488

IUPAC1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2ccc(=O)[nH]c2=O)nn1
InChIInChI=1S/C9H9N5O4/c15-7-1-2-13(9(18)10-7)3-4-14-5-6(8(16)17)11-12-14/h1-2,5H,3-4H2,(H,16,17)(H,10,15,18)
InChIKeyKEEQVCJDYAIPDX-UHFFFAOYSA-N
MW251.20 g/mol
LogP-1.47
Rot. Bonds4

About 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 29082488) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID29082488
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2ccc(=O)[nH]c2=O)nn1
InChIInChI=1S/C9H9N5O4/c15-7-1-2-13(9(18)10-7)3-4-14-5-6(8(16)17)11-12-14/h1-2,5H,3-4H2,(H,16,17)(H,10,15,18)
InChIKeyKEEQVCJDYAIPDX-UHFFFAOYSA-N
XLogP-1.47
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 29082488) is 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCn2ccc(=O)[nH]c2=O)nn1.
What is the InChIKey of 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is KEEQVCJDYAIPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c15-7-1-2-13(9(18)10-7)3-4-14-5-6(8(16)17)11-12-14/h1-2,5H,3-4H2,(H,16,17)(H,10,15,18).
What are the key properties of 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of -1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).