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

• ChemBase ID: 114700
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: [nH]1c(=O)c(nnc1S)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc([nH]c1=O)S
• InChI: InChI=1S/C6H7N3O3S/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
• InChIKey: YWUNWMADAOHUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-3-sulfanyl-4H-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(3-Mercapto-5-oxo-4,5-dihydro-[1,2,4]triazin-6-yl)-propionic acid; 3-(3-mercapto-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

Database IDs

• CAS Number: 7338-78-5
• MDL Number: MFCD07803522
• PubChem SID: 162101282
• PubChem CID: 1419129

CALCULATED PROPERTIES

• Acid pKa: 3.7677028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8902197
• LogD (pH = 7.4): -4.2053795
• Log P: -0.104090855
• Molar Refractivity: 46.0536 cm^3
• Polarizability: 17.518078 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.36253

Product Information

• Purity: 95+%