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

• ChemBase ID: 77043
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: S1CC(=Nn2c1nnc2Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C13H12N4O2S/c18-12(19)7-10-8-20-13-15-14-11(17(13)16-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,18,19)
• InChIKey: DNBKZNWPMVKMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998401
• PubChem SID: 162041942
• PubChem CID: 24277340

CALCULATED PROPERTIES

• Acid pKa: 2.9425356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2846533
• LogD (pH = 7.4): -1.5755898
• Log P: -1.2826079
• Molar Refractivity: 78.619 cm^3
• Polarizability: 28.605387 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant