1-(2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one

• ChemBase ID: 61147
• Molecular Formular: C16H15ClN4OS
• Molecular Mass: 346.8345
• Monoisotopic Mass: 346.0655098
• SMILES: c12n(c(c(c(n2)C)C(=O)C)C)nc(n1)SCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CSc1nn2c(n1)nc(c(c2C)C(=O)C)C
• InChI: InChI=1S/C16H15ClN4OS/c1-9-14(11(3)22)10(2)21-15(18-9)19-16(20-21)23-8-12-6-4-5-7-13(12)17/h4-7H,8H2,1-3H3
• InChIKey: GSTWIOYLPUTSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[(2-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• Synonyms: 1-{2-[(2-Chlorobenzyl)thio]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone

Database IDs

• MDL Number: MFCD07469697
• PubChem SID: 162026888
• PubChem CID: 8070963

CALCULATED PROPERTIES

• Acid pKa: 15.610579
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6328745
• LogD (pH = 7.4): 3.6328745
• Log P: 3.6328745
• Molar Refractivity: 105.9204 cm^3
• Polarizability: 35.190037 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false