2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid

• ChemBase ID: 250473
• Molecular Formular: C7H9N3O4S
• Molecular Mass: 231.22906
• Monoisotopic Mass: 231.03137678
• SMILES: n1(c(=O)n(nc(c1=O)SCC(=O)O)C)C
• Canonical SMILES: OC(=O)CSc1nn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H9N3O4S/c1-9-6(13)5(15-3-4(11)12)8-10(2)7(9)14/h3H2,1-2H3,(H,11,12)
• InChIKey: PEQFARLCQPNYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetic acid
• Synonyms: [(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD07346357
• PubChem SID: 164306383
• PubChem CID: 7131135

CALCULATED PROPERTIES

• Acid pKa: 3.6303346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3136919
• LogD (pH = 7.4): -3.7798176
• Log P: -0.44760582
• Molar Refractivity: 52.0509 cm^3
• Polarizability: 19.916702 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.12

Product Information

• Purity: 95%