1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

C11H13N5O4 — CID 63799797

IUPAC1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C11H13N5O4/c1-2-14-4-3-9(17)16(11(14)20)6-5-15-7-8(10(18)19)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyKMYDKDCRBLJAJG-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.98
Rot. Bonds5

About 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 63799797) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID63799797
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C11H13N5O4/c1-2-14-4-3-9(17)16(11(14)20)6-5-15-7-8(10(18)19)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyKMYDKDCRBLJAJG-UHFFFAOYSA-N
XLogP-0.98
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 63799797) is 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is CCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O.
What is the InChIKey of 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is KMYDKDCRBLJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-2-14-4-3-9(17)16(11(14)20)6-5-15-7-8(10(18)19)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of -0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63799797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).