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

• ChemBase ID: 77035
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: S1CC(=Nn2c1nnc2C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2C(C)C
• InChI: InChI=1S/C9H12N4O2S/c1-5(2)8-10-11-9-13(8)12-6(4-16-9)3-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)
• InChIKey: GIUWQAIKVXTTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
• IUPAC Traditional name: {3-isopropyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetic acid
• Synonyms: (3-Isopropyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetic acid; 6-(Carboxymethyl)-3-isopropyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Database IDs

• MDL Number: MFCD09998394
• PubChem SID: 162041934
• PubChem CID: 24277312

CALCULATED PROPERTIES

• Acid pKa: 3.040562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8710989
• LogD (pH = 7.4): -2.1454074
• Log P: -1.8699782
• Molar Refractivity: 63.0985 cm^3
• Polarizability: 22.7584 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant