1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid

C9H9N5O2S — CID 29082350

IUPAC1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ncccn2)nn1
InChIInChI=1S/C9H9N5O2S/c15-8(16)7-6-14(13-12-7)4-5-17-9-10-2-1-3-11-9/h1-3,6H,4-5H2,(H,15,16)
InChIKeyBUUHVDMAXMUEPT-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.56
Rot. Bonds5

About 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid

1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 29082350) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID29082350
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ncccn2)nn1
InChIInChI=1S/C9H9N5O2S/c15-8(16)7-6-14(13-12-7)4-5-17-9-10-2-1-3-11-9/h1-3,6H,4-5H2,(H,15,16)
InChIKeyBUUHVDMAXMUEPT-UHFFFAOYSA-N
XLogP0.56
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid (CID 29082350) is 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ncccn2)nn1.
What is the InChIKey of 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is BUUHVDMAXMUEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c15-8(16)7-6-14(13-12-7)4-5-17-9-10-2-1-3-11-9/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 251.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-2-ylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 29082350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).