ethyl 7-methyl-2-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 61082
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n12c(nc(n2)SCc2ccc(cc2)C)ncc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(n2)SCc1ccc(cc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-4-23-15(22)14-9-18-16-19-17(20-21(16)12(14)3)24-10-13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
• InChIKey: GJWCEHXPVBWFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methyl-2-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-methyl-2-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-methyl-2-[(4-methylbenzyl)thio]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103606
• PubChem SID: 162026823
• PubChem CID: 56760878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2135186
• LogD (pH = 7.4): 4.2135186
• Log P: 4.2135186
• Molar Refractivity: 107.9364 cm^3
• Polarizability: 35.83893 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false