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

C12H17N5O2S — CID 2302363

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H17N5O2S/c1-8-6-9(2)17-11(14-8)15-12(16-17)20-7-10(18)13-4-5-19-3/h6H,4-5,7H2,1-3H3,(H,13,18)
InChIKeyLPBDMUPRMUQRJB-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.60
Rot. Bonds6

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2302363) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2302363
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H17N5O2S/c1-8-6-9(2)17-11(14-8)15-12(16-17)20-7-10(18)13-4-5-19-3/h6H,4-5,7H2,1-3H3,(H,13,18)
InChIKeyLPBDMUPRMUQRJB-UHFFFAOYSA-N
XLogP0.60
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2302363) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LPBDMUPRMUQRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8-6-9(2)17-11(14-8)15-12(16-17)20-7-10(18)13-4-5-19-3/h6H,4-5,7H2,1-3H3,(H,13,18).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 295.37 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 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]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2302363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).