5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid

• ChemBase ID: 57876
• Molecular Formular: C4H3N3O3S
• Molecular Mass: 173.14992
• Monoisotopic Mass: 172.98951197
• SMILES: n1c([nH]c(=O)c(n1)C(=O)O)S
• Canonical SMILES: OC(=O)c1nnc([nH]c1=O)S
• InChI: InChI=1S/C4H3N3O3S/c8-2-1(3(9)10)6-7-4(11)5-2/h(H,9,10)(H2,5,7,8,11)
• InChIKey: FNIWYYXBXXNBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid
• IUPAC Traditional name: 5-oxo-3-sulfanyl-4H-1,2,4-triazine-6-carboxylic acid
• Synonyms: 3-Mercapto-5-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylic acid; 5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid

Database IDs

• CAS Number: 7338-75-2
• MDL Number: MFCD01035741; MFCD01573074
• PubChem SID: 162062639
• PubChem CID: 3425219

CALCULATED PROPERTIES

• Acid pKa: 2.682033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7816038
• LogD (pH = 7.4): -4.3622785
• Log P: 0.030640543
• Molar Refractivity: 36.9552 cm^3
• Polarizability: 13.916915 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.66

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%