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

• ChemBase ID: 250357
• Molecular Formular: C5H7N5O3S
• Molecular Mass: 217.20578
• Monoisotopic Mass: 217.02696011
• SMILES: [nH]1c(=O)c(n[nH]c1=O)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N5O3S/c6-8-2(11)1-14-4-3(12)7-5(13)10-9-4/h1,6H2,(H,8,11)(H2,7,10,12,13)
• InChIKey: FMLOLHNIUXWSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00690973
• PubChem SID: 164306267
• PubChem CID: 1897490

CALCULATED PROPERTIES

• Acid pKa: 7.55948
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0044498
• LogD (pH = 7.4): -2.216897
• Log P: -1.9983763
• Molar Refractivity: 48.5638 cm^3
• Polarizability: 18.366957 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -2.341

Product Information

• Purity: 95%