ethyl 2-(ethylsulfanyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 61136
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n12c(nc(n2)SCC)ncc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(n2)SCC
• InChI: InChI=1S/C11H14N4O2S/c1-4-17-9(16)8-6-12-10-13-11(18-5-2)14-15(10)7(8)3/h6H,4-5H2,1-3H3
• InChIKey: JMLQFWYTVYHXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(ethylsulfanyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-(ethylsulfanyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 2-(ethylthio)-7-methyl[1,2,4]triazolo-[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103632
• PubChem SID: 162026877
• PubChem CID: 56760900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3324318
• LogD (pH = 7.4): 2.332432
• Log P: 2.332432
• Molar Refractivity: 83.0312 cm^3
• Polarizability: 26.369022 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false