1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

C11H13N5O2S — CID 62304615

IUPAC1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C11H13N5O2S/c1-7-5-8(2)13-11(12-7)19-4-3-16-6-9(10(17)18)14-15-16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyHDUMTRQDJFXXJU-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.18
Rot. Bonds5

About 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 62304615) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID62304615
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C11H13N5O2S/c1-7-5-8(2)13-11(12-7)19-4-3-16-6-9(10(17)18)14-15-16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyHDUMTRQDJFXXJU-UHFFFAOYSA-N
XLogP1.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (CID 62304615) is 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is Cc1cc(C)nc(SCCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is HDUMTRQDJFXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-7-5-8(2)13-11(12-7)19-4-3-16-6-9(10(17)18)14-15-16/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 279.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).