2-[3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid

• ChemBase ID: 77040
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: O1CCCC1c1nnc2n1N=C(CS2)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2C1CCCO1
• InChI: InChI=1S/C10H12N4O3S/c15-8(16)4-6-5-18-10-12-11-9(14(10)13-6)7-2-1-3-17-7/h7H,1-5H2,(H,15,16)
• InChIKey: XOMWRGTYPQFVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
• IUPAC Traditional name: 2-[3-(oxolan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
• Synonyms: [3-(Tetrahydrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid; 6-(Carboxymethyl)-3-(tetrahydrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Database IDs

• MDL Number: MFCD09998398
• PubChem SID: 162041939
• PubChem CID: 24277336

CALCULATED PROPERTIES

• Acid pKa: 2.888477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6508052
• LogD (pH = 7.4): -3.125859
• Log P: -2.6423671
• Molar Refractivity: 67.6368 cm^3
• Polarizability: 24.697506 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant