3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C11H13N4O2S- — CID 7129156

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)[O-])c(C)n2n1
InChIInChI=1S/C11H14N4O2S/c1-6-8(4-5-9(16)17)7(2)15-10(12-6)13-11(14-15)18-3/h4-5H2,1-3H3,(H,16,17)/p-1
InChIKeySGEMHMVDKUJKTE-UHFFFAOYSA-M
MW265.32 g/mol
LogP0.15
Rot. Bonds4

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7129156) has the molecular formula C11H13N4O2S- and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7129156
Molecular FormulaC11H13N4O2S-
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)[O-])c(C)n2n1
InChIInChI=1S/C11H14N4O2S/c1-6-8(4-5-9(16)17)7(2)15-10(12-6)13-11(14-15)18-3/h4-5H2,1-3H3,(H,16,17)/p-1
InChIKeySGEMHMVDKUJKTE-UHFFFAOYSA-M
XLogP0.15
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7129156) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CSc1nc2nc(C)c(CCC(=O)[O-])c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is SGEMHMVDKUJKTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N4O2S/c1-6-8(4-5-9(16)17)7(2)15-10(12-6)13-11(14-15)18-3/h4-5H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 265.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7129156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).