dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid

• ChemBase ID: 77037
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2C)C
• Canonical SMILES: CC1=Nn2c(SC1C(=O)O)nnc2C
• InChI: InChI=1S/C7H8N4O2S/c1-3-5(6(12)13)14-7-9-8-4(2)11(7)10-3/h5H,1-2H3,(H,12,13)
• InChIKey: ZAJXBSTXYWPKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
• IUPAC Traditional name: dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
• Synonyms: 3,6-Dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid

Database IDs

• MDL Number: MFCD09998395
• PubChem SID: 162041936
• PubChem CID: 20109961

CALCULATED PROPERTIES

• Acid pKa: 2.5335782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0349107
• LogD (pH = 7.4): -3.284072
• Log P: -3.0324183
• Molar Refractivity: 53.5331 cm^3
• Polarizability: 19.12339 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant