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

• ChemBase ID: 77048
• Molecular Formular: C10H14N4O2S
• Molecular Mass: 254.30876
• Monoisotopic Mass: 254.08374671
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2CC(C)C)C
• Canonical SMILES: CC(Cc1nnc2n1N=C(C)C(S2)C(=O)O)C
• InChI: InChI=1S/C10H14N4O2S/c1-5(2)4-7-11-12-10-14(7)13-6(3)8(17-10)9(15)16/h5,8H,4H2,1-3H3,(H,15,16)
• InChIKey: QOFWOZFQMHGGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998405
• PubChem SID: 162041947
• PubChem CID: 20109964

CALCULATED PROPERTIES

• Acid pKa: 2.8921063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5883317
• LogD (pH = 7.4): -1.8554246
• Log P: -1.5865694
• Molar Refractivity: 67.3096 cm^3
• Polarizability: 24.584597 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant