3-(5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase ID: 113677
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: [nH]1c(=O)c(n[nH]c1=S)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1n[nH]c(=S)[nH]c1=O
• 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-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)-propionic acid

Database IDs

• CAS Number: 7338-78-5
• MDL Number: MFCD00128760; MFCD00710858
• PubChem SID: 162098446
• PubChem CID: 1419129

CALCULATED PROPERTIES

• Acid pKa: 4.165271
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5077771
• LogD (pH = 7.4): -3.5376341
• Log P: -0.14993975
• Molar Refractivity: 47.3958 cm^3
• Polarizability: 18.213642 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Partition Coefficient: 0.818
• Hydrophobicity(logP): -2.853

Product Information

• Purity: 95%; 95+%