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

• ChemBase ID: 77044
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2C(C)C)C
• Canonical SMILES: CC(c1nnc2n1N=C(C)C(S2)C(=O)O)C
• InChI: InChI=1S/C9H12N4O2S/c1-4(2)7-10-11-9-13(7)12-5(3)6(16-9)8(14)15/h4,6H,1-3H3,(H,14,15)
• InChIKey: IUEVQYDZTQPTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998402
• PubChem SID: 162041943
• PubChem CID: 24277341

CALCULATED PROPERTIES

• Acid pKa: 2.7823806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7816298
• LogD (pH = 7.4): -2.0572562
• Log P: -1.779248
• Molar Refractivity: 62.7345 cm^3
• Polarizability: 22.760532 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant