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

• ChemBase ID: 77042
• Molecular Formular: C10H14N4O2S
• Molecular Mass: 254.30876
• Monoisotopic Mass: 254.08374671
• SMILES: S1CC(=Nn2c1nnc2CC(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2CC(C)C
• InChI: InChI=1S/C10H14N4O2S/c1-6(2)3-8-11-12-10-14(8)13-7(5-17-10)4-9(15)16/h6H,3-5H2,1-2H3,(H,15,16)
• InChIKey: MLIBSYKGIGZBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998400
• PubChem SID: 162041941
• PubChem CID: 24277339

CALCULATED PROPERTIES

• Acid pKa: 3.1497784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6753063
• LogD (pH = 7.4): -1.9411721
• Log P: -1.6751499
• Molar Refractivity: 67.6736 cm^3
• Polarizability: 24.582447 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant