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

• ChemBase ID: 77031
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2)C
• Canonical SMILES: CC1=Nn2c(SC1C(=O)O)nnc2
• InChI: InChI=1S/C6H6N4O2S/c1-3-4(5(11)12)13-6-8-7-2-10(6)9-3/h2,4H,1H3,(H,11,12)
• InChIKey: HTUFXCBRTLINOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998390
• PubChem SID: 162041930
• PubChem CID: 24277247

CALCULATED PROPERTIES

• Acid pKa: 2.3429506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1610699
• LogD (pH = 7.4): -3.4491887
• Log P: -3.1574364
• Molar Refractivity: 49.0924 cm^3
• Polarizability: 17.382973 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant