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

• ChemBase ID: 77032
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: S1CC(=Nn2c1nnc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2
• InChI: InChI=1S/C6H6N4O2S/c11-5(12)1-4-2-13-6-8-7-3-10(6)9-4/h3H,1-2H2,(H,11,12)
• InChIKey: JUBZSRSNXLMOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998391
• PubChem SID: 162041931
• PubChem CID: 24277309

CALCULATED PROPERTIES

• Acid pKa: 2.601182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2578776
• LogD (pH = 7.4): -3.5443165
• Log P: -3.2547314
• Molar Refractivity: 49.4564 cm^3
• Polarizability: 17.380823 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant