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

• ChemBase ID: 77033
• Molecular Formular: C8H10N4O2S
• Molecular Mass: 226.2556
• Monoisotopic Mass: 226.05244658
• SMILES: S1CC(=Nn2c1nnc2CC)CC(=O)O
• Canonical SMILES: CCc1nnc2n1N=C(CS2)CC(=O)O
• InChI: InChI=1S/C8H10N4O2S/c1-2-6-9-10-8-12(6)11-5(4-15-8)3-7(13)14/h2-4H2,1H3,(H,13,14)
• InChIKey: BYASGLTVXRIVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998392
• PubChem SID: 162041932
• PubChem CID: 24277310

CALCULATED PROPERTIES

• Acid pKa: 2.9243858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4230878
• LogD (pH = 7.4): -2.683607
• Log P: -2.4216077
• Molar Refractivity: 58.524 cm^3
• Polarizability: 20.937937 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant