2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid

C10H12N4O2S — CID 4962880

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
SMILESCSc1nc2nc(C)c(CC(=O)O)c(C)n2n1
InChIInChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16)
InChIKeyAFWKTHVGDRIPLU-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.09
Rot. Bonds3

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid (PubChem CID 4962880) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
PubChem CID4962880
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
SMILESCSc1nc2nc(C)c(CC(=O)O)c(C)n2n1
InChIInChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16)
InChIKeyAFWKTHVGDRIPLU-UHFFFAOYSA-N
XLogP1.09
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid (CID 4962880) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid is CSc1nc2nc(C)c(CC(=O)O)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The InChIKey is AFWKTHVGDRIPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid has a molecular weight of 252.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 4962880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).