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

• ChemBase ID: 61081
• Molecular Formular: C16H15ClN4O2S
• Molecular Mass: 362.8339
• Monoisotopic Mass: 362.06042442
• SMILES: n12c(nc(n2)SCc2c(Cl)cccc2)ncc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(n2)SCc1ccccc1Cl
• InChI: InChI=1S/C16H15ClN4O2S/c1-3-23-14(22)12-8-18-15-19-16(20-21(15)10(12)2)24-9-11-6-4-5-7-13(11)17/h4-8H,3,9H2,1-2H3
• InChIKey: LWGQOGHLGIGWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08547067
• PubChem SID: 162026822
• PubChem CID: 16459515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3041415
• LogD (pH = 7.4): 4.304142
• Log P: 4.304142
• Molar Refractivity: 107.7 cm^3
• Polarizability: 35.98166 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