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

• ChemBase ID: 77045
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2C1CCCCC1)C
• Canonical SMILES: OC(=O)C1Sc2nnc(n2N=C1C)C1CCCCC1
• InChI: InChI=1S/C12H16N4O2S/c1-7-9(11(17)18)19-12-14-13-10(16(12)15-7)8-5-3-2-4-6-8/h8-9H,2-6H2,1H3,(H,17,18)
• InChIKey: VNYWNNTUGNIVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998403
• PubChem SID: 162041944
• PubChem CID: 24277342

CALCULATED PROPERTIES

• Acid pKa: 2.8356895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90857184
• LogD (pH = 7.4): -1.1890254
• Log P: -0.9062838
• Molar Refractivity: 74.7353 cm^3
• Polarizability: 27.527107 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant