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

• ChemBase ID: 231888
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H22N4O2S/c1-5-24-15(23)10-14-11-25-17-20-19-16(22(17)21-14)12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3
• InChIKey: OVKGAOZDROEACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610465
• PubChem SID: 164287798
• PubChem CID: 3852843

CALCULATED PROPERTIES

• Acid pKa: 19.113691
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.427582
• LogD (pH = 7.4): 3.4025614
• Log P: 3.4522004
• Molar Refractivity: 112.7416 cm^3
• Polarizability: 38.699593 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.553

Product Information

• Purity: 95%