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

C12H15N5O4 — CID 63798940

IUPAC1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C12H15N5O4/c1-2-4-15-5-3-10(18)17(12(15)21)7-6-16-8-9(11(19)20)13-14-16/h3,5,8H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyPOFGDYNKXDATFR-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.59
Rot. Bonds6

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

1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 63798940) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID63798940
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O
InChIInChI=1S/C12H15N5O4/c1-2-4-15-5-3-10(18)17(12(15)21)7-6-16-8-9(11(19)20)13-14-16/h3,5,8H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyPOFGDYNKXDATFR-UHFFFAOYSA-N
XLogP-0.59
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 63798940) is 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is CCCn1ccc(=O)n(CCn2cc(C(=O)O)nn2)c1=O.
What is the InChIKey of 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is POFGDYNKXDATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-2-4-15-5-3-10(18)17(12(15)21)7-6-16-8-9(11(19)20)13-14-16/h3,5,8H,2,4,6-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63798940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).