3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

C11H16N4OS — CID 2224447

IUPAC3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCOCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H16N4OS/c1-4-16-5-6-17-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3
InChIKeyAXQWUUWSJHUBJM-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 2224447) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID2224447
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCOCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H16N4OS/c1-4-16-5-6-17-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3
InChIKeyAXQWUUWSJHUBJM-UHFFFAOYSA-N
XLogP1.87
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 2224447) is 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is CCOCCSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is AXQWUUWSJHUBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-4-16-5-6-17-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3.
What are the key properties of 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 252.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 2224447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).