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

• ChemBase ID: 232048
• Molecular Formular: C14H13ClN4O2S
• Molecular Mass: 336.79662
• Monoisotopic Mass: 336.04477436
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-11-8-22-14-17-16-13(19(14)18-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
• InChIKey: KNIFJPVNONZEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150536-08-6
• MDL Number: MFCD01166532
• PubChem SID: 164287958
• PubChem CID: 876505

CALCULATED PROPERTIES

• Acid pKa: 19.11355
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4898363
• LogD (pH = 7.4): 2.4619396
• Log P: 2.5111887
• Molar Refractivity: 98.8805 cm^3
• Polarizability: 33.32736 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%