ethyl 2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate

• ChemBase ID: 231705
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2C1CCCCC1
• InChI: InChI=1S/C14H20N4O2S/c1-2-20-12(19)8-11-9-21-14-16-15-13(18(14)17-11)10-6-4-3-5-7-10/h10H,2-9H2,1H3
• InChIKey: FJDFNAAQHNGPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988223
• PubChem SID: 164287615
• PubChem CID: 3467675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8424389
• LogD (pH = 7.4): 2.0301278
• Log P: 2.1189408
• Molar Refractivity: 84.617 cm^3
• Polarizability: 31.428679 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.019

Product Information

• Purity: 95%