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

• ChemBase ID: 231838
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: n12c(nnc2C)SCC(=N1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2C
• InChI: InChI=1S/C9H12N4O2S/c1-3-15-8(14)4-7-5-16-9-11-10-6(2)13(9)12-7/h3-5H2,1-2H3
• InChIKey: LZRLARKVVRRYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610472
• PubChem SID: 164287748
• PubChem CID: 3671620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.342841
• LogD (pH = 7.4): -0.0984743
• Log P: 0.005438557
• Molar Refractivity: 63.4148 cm^3
• Polarizability: 22.997557 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%