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

C10H11N5O4 — CID 63800488

IUPAC1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C10H11N5O4/c1-13-3-2-8(16)15(10(13)19)5-4-14-6-7(9(17)18)11-12-14/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyVQKOLQKBLKTIIW-UHFFFAOYSA-N
MW265.23 g/mol
LogP-1.46
Rot. Bonds4

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

1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 63800488) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID63800488
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C10H11N5O4/c1-13-3-2-8(16)15(10(13)19)5-4-14-6-7(9(17)18)11-12-14/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyVQKOLQKBLKTIIW-UHFFFAOYSA-N
XLogP-1.46
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 63800488) is 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is Cn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O.
What is the InChIKey of 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is VQKOLQKBLKTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-13-3-2-8(16)15(10(13)19)5-4-14-6-7(9(17)18)11-12-14/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63800488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).