2-{3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetic acid

• ChemBase ID: 77034
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: S1CC(=Nn2c1nnc2CCC)CC(=O)O
• Canonical SMILES: CCCc1nnc2n1N=C(CS2)CC(=O)O
• InChI: InChI=1S/C9H12N4O2S/c1-2-3-7-10-11-9-13(7)12-6(5-16-9)4-8(14)15/h2-5H2,1H3,(H,14,15)
• InChIKey: QDSMXKDBZJPHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998393
• PubChem SID: 162041933
• PubChem CID: 24277311

CALCULATED PROPERTIES

• Acid pKa: 3.0438037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9709773
• LogD (pH = 7.4): -2.23412
• Log P: -1.9701092
• Molar Refractivity: 63.125 cm^3
• Polarizability: 22.758621 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant