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

• ChemBase ID: 77050
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2C1CC1)C
• Canonical SMILES: OC(=O)C1Sc2nnc(n2N=C1C)C1CC1
• InChI: InChI=1S/C9H10N4O2S/c1-4-6(8(14)15)16-9-11-10-7(5-2-3-5)13(9)12-4/h5-6H,2-3H2,1H3,(H,14,15)
• InChIKey: NFQMKNUHJBMYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998407
• PubChem SID: 162041949
• PubChem CID: 24277348

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.2506855
• LogD (pH = 7.4): -2.530315
• Log P: -2.247795
• Molar Refractivity: 60.9323 cm^3
• Polarizability: 22.055405 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.6422703
• H Acceptors: 5

PROPERTIES

Safety Information

• Storage Warning: Irritant