ethyl 2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

• ChemBase ID: 231889
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1ccc(cc1)OC
• InChI: InChI=1S/C15H16N4O3S/c1-3-22-13(20)8-11-9-23-15-17-16-14(19(15)18-11)10-4-6-12(21-2)7-5-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: ZPCYUTHCBFOTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• Synonyms: [3-(4-Methoxy-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD04610458
• PubChem SID: 164287799
• PubChem CID: 3771608

CALCULATED PROPERTIES

• Acid pKa: 19.113863
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.72079366
• LogD (pH = 7.4): 1.6993457
• Log P: 1.7494729
• Molar Refractivity: 100.5389 cm^3
• Polarizability: 33.955704 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%