3-benzyl-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid

• ChemBase ID: 77046
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2Cc1ccccc1)C
• Canonical SMILES: OC(=O)C1Sc2nnc(n2N=C1C)Cc1ccccc1
• InChI: InChI=1S/C13H12N4O2S/c1-8-11(12(18)19)20-13-15-14-10(17(13)16-8)7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,18,19)
• InChIKey: ZYOHXAJALNJWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998404
• PubChem SID: 162041945
• PubChem CID: 24277343

CALCULATED PROPERTIES

• Acid pKa: 2.6858158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1937332
• LogD (pH = 7.4): -1.4858688
• Log P: -1.1906757
• Molar Refractivity: 78.255 cm^3
• Polarizability: 28.60758 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant