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

C10H11N4O2S- — CID 4073508

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCc1cc(C)n2nc(SC(C)C(=O)[O-])nc2n1
InChIInChI=1S/C10H12N4O2S/c1-5-4-6(2)14-9(11-5)12-10(13-14)17-7(3)8(15)16/h4,7H,1-3H3,(H,15,16)/p-1
InChIKeyXSYYVFWBUQDZBW-UHFFFAOYSA-M
MW251.29 g/mol
LogP-0.03
Rot. Bonds3

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 4073508) has the molecular formula C10H11N4O2S- and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID4073508
Molecular FormulaC10H11N4O2S-
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCc1cc(C)n2nc(SC(C)C(=O)[O-])nc2n1
InChIInChI=1S/C10H12N4O2S/c1-5-4-6(2)14-9(11-5)12-10(13-14)17-7(3)8(15)16/h4,7H,1-3H3,(H,15,16)/p-1
InChIKeyXSYYVFWBUQDZBW-UHFFFAOYSA-M
XLogP-0.03
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate (CID 4073508) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate is Cc1cc(C)n2nc(SC(C)C(=O)[O-])nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is XSYYVFWBUQDZBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N4O2S/c1-5-4-6(2)14-9(11-5)12-10(13-14)17-7(3)8(15)16/h4,7H,1-3H3,(H,15,16)/p-1.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 251.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 4073508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).