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

C10H11N5O4 — CID 62061223

IUPAC1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1c(Cn2cc(C(=O)O)nn2)cc(=O)n(C)c1=O
InChIInChI=1S/C10H11N5O4/c1-13-6(3-8(16)14(2)10(13)19)4-15-5-7(9(17)18)11-12-15/h3,5H,4H2,1-2H3,(H,17,18)
InChIKeyYPSZXSIJBDHSOT-UHFFFAOYSA-N
MW265.23 g/mol
LogP-1.58
Rot. Bonds3

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

1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62061223) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62061223
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1c(Cn2cc(C(=O)O)nn2)cc(=O)n(C)c1=O
InChIInChI=1S/C10H11N5O4/c1-13-6(3-8(16)14(2)10(13)19)4-15-5-7(9(17)18)11-12-15/h3,5H,4H2,1-2H3,(H,17,18)
InChIKeyYPSZXSIJBDHSOT-UHFFFAOYSA-N
XLogP-1.58
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid (CID 62061223) is 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid is Cn1c(Cn2cc(C(=O)O)nn2)cc(=O)n(C)c1=O.
What is the InChIKey of 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is YPSZXSIJBDHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-13-6(3-8(16)14(2)10(13)19)4-15-5-7(9(17)18)11-12-15/h3,5H,4H2,1-2H3,(H,17,18).
What are the key properties of 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid?
1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of -1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62061223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).