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

• ChemBase ID: 77039
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2CCC)C
• Canonical SMILES: CC1=Nn2c(SC1C(=O)O)nnc2CCC
• InChI: InChI=1S/C9H12N4O2S/c1-3-4-6-10-11-9-13(6)12-5(2)7(16-9)8(14)15/h7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: IHVOPRZAGKZQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998397
• PubChem SID: 162041938
• PubChem CID: 20109963

CALCULATED PROPERTIES

• Acid pKa: 2.7856653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8808337
• LogD (pH = 7.4): -2.1454096
• Log P: -1.8786985
• Molar Refractivity: 62.761 cm^3
• Polarizability: 22.760754 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant