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

• ChemBase ID: 77030
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: S1CC(=Nn2c1nnc2C)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2C
• InChI: InChI=1S/C7H8N4O2S/c1-4-8-9-7-11(4)10-5(3-14-7)2-6(12)13/h2-3H2,1H3,(H,12,13)
• InChIKey: POMCYTYQBNQPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998389
• PubChem SID: 162041929
• PubChem CID: 24277246

CALCULATED PROPERTIES

• Acid pKa: 2.7926044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1306417
• LogD (pH = 7.4): -3.377978
• Log P: -3.1288767
• Molar Refractivity: 53.8971 cm^3
• Polarizability: 19.121298 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant