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

• ChemBase ID: 77049
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: O1CCCC1c1nnc2n1N=C(C)C(S2)C(=O)O
• Canonical SMILES: OC(=O)C1Sc2nnc(n2N=C1C)C1CCCO1
• InChI: InChI=1S/C10H12N4O3S/c1-5-7(9(15)16)18-10-12-11-8(14(10)13-5)6-3-2-4-17-6/h6-7H,2-4H2,1H3,(H,15,16)
• InChIKey: ALPNZPLVNDAQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998406
• PubChem SID: 162041948
• PubChem CID: 24277345

CALCULATED PROPERTIES

• Acid pKa: 2.63321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.572193
• LogD (pH = 7.4): -3.0437913
• Log P: -2.5628278
• Molar Refractivity: 67.2728 cm^3
• Polarizability: 24.69971 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant