methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate

C9H10N4O2S — CID 42928927

IUPACmethyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1nc2ncccn2n1
InChIInChI=1S/C9H10N4O2S/c1-6(7(14)15-2)16-9-11-8-10-4-3-5-13(8)12-9/h3-6H,1-2H3
InChIKeyGFHIKQBWTAYGGM-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate

methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate (PubChem CID 42928927) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
PubChem CID42928927
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1nc2ncccn2n1
InChIInChI=1S/C9H10N4O2S/c1-6(7(14)15-2)16-9-11-8-10-4-3-5-13(8)12-9/h3-6H,1-2H3
InChIKeyGFHIKQBWTAYGGM-UHFFFAOYSA-N
XLogP0.78
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate (CID 42928927) is methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate is COC(=O)C(C)Sc1nc2ncccn2n1.
What is the InChIKey of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate?
The InChIKey is GFHIKQBWTAYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-6(7(14)15-2)16-9-11-8-10-4-3-5-13(8)12-9/h3-6H,1-2H3.
What are the key properties of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate?
methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate has a molecular weight of 238.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate is sourced from PubChem (CID 42928927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).