3-[3-(methylsulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoic acid

• ChemBase ID: 89386
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: n1c(CCC(=O)O)c(=O)nc([nH]1)SC
• Canonical SMILES: CSc1nc(=O)c(n[nH]1)CCC(=O)O
• InChI: InChI=1S/C7H9N3O3S/c1-14-7-8-6(13)4(9-10-7)2-3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,10,13)
• InChIKey: AQAJJQNRKTWBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(methylsulfanyl)-5-oxo-2H-1,2,4-triazin-6-yl]propanoic acid
• Synonyms: 3-(2,5-Dihydro-3-methylthio-5-oxo-1,2,4-triazin-6-yl)propionic acid

Database IDs

• MDL Number: MFCD00665741
• PubChem SID: 162076266
• PubChem CID: 2736137

CALCULATED PROPERTIES

• Acid pKa: 3.8868186
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2958629
• LogD (pH = 7.4): -3.5199964
• Log P: 0.35021502
• Molar Refractivity: 61.1195 cm^3
• Polarizability: 19.33066 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant