1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

C10H11N5O2S — CID 61382533

IUPAC1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cnc(SCCn2cc(C(=O)O)nn2)nc1
InChIInChI=1S/C10H11N5O2S/c1-7-4-11-10(12-5-7)18-3-2-15-6-8(9(16)17)13-14-15/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyVIGOPEWIVUWKRP-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.87
Rot. Bonds5

About 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 61382533) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID61382533
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cnc(SCCn2cc(C(=O)O)nn2)nc1
InChIInChI=1S/C10H11N5O2S/c1-7-4-11-10(12-5-7)18-3-2-15-6-8(9(16)17)13-14-15/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyVIGOPEWIVUWKRP-UHFFFAOYSA-N
XLogP0.87
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (CID 61382533) is 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is Cc1cnc(SCCn2cc(C(=O)O)nn2)nc1.
What is the InChIKey of 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is VIGOPEWIVUWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-7-4-11-10(12-5-7)18-3-2-15-6-8(9(16)17)13-14-15/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 265.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).