sodium (3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanide

• ChemBase ID: 259636
• Molecular Formular: C3H2N3NaO2S
• Molecular Mass: 167.12165
• Monoisotopic Mass: 166.9765416
• SMILES: [nH]1c(=O)c(n[nH]c1=O)[S-].[Na+]
• Canonical SMILES: [S-]c1n[nH]c(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/C3H3N3O2S.Na/c7-1-2(9)5-6-3(8)4-1;/h(H,5,9)(H2,4,6,7,8);/q;+1/p-1
• InChIKey: JPRSVSYWNNTVKO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanide
• IUPAC Traditional name: sodium (3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)sulfanide
• Synonyms: sodium (3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanide

Database IDs

• MDL Number: MFCD01328709
• PubChem SID: 164315546
• PubChem CID: 3844297

CALCULATED PROPERTIES

• Acid pKa: 4.7436805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1269964
• LogD (pH = 7.4): -1.677335
• Log P: -0.4486166
• Molar Refractivity: 32.1165 cm^3
• Polarizability: 12.176782 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 - 327°C
• Hydrophobicity(logP): -1.061

Product Information

• Purity: 95%