[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C15H17N5O3S — CID 8824223

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8824223) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• PubChem CID: 8824223
• Molecular Formula: C15H17N5O3S
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.11
• IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• SMILES: C#CCNC(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C
• InChI: InChI=1S/C15H17N5O3S/c1-5-6-16-12(21)8-23-13(22)7-11-9(2)17-14-18-15(24-4)19-20(14)10(11)3/h1H,6-8H2,2-4H3,(H,16,21)
• InChIKey: XIRQYKYMCAIUNG-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.40
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8824223) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is C#CCNC(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C.

What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The InChIKey is XIRQYKYMCAIUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-5-6-16-12(21)8-23-13(22)7-11-9(2)17-14-18-15(24-4)19-20(14)10(11)3/h1H,6-8H2,2-4H3,(H,16,21).

What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 347.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8824223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).