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

• ChemBase ID: 250472
• Molecular Formular: C7H11N5O3S
• Molecular Mass: 245.25894
• Monoisotopic Mass: 245.05826024
• SMILES: n1(c(=O)n(nc(c1=O)SCC(=O)NN)C)C
• Canonical SMILES: NNC(=O)CSc1nn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H11N5O3S/c1-11-6(14)5(10-12(2)7(11)15)16-3-4(13)9-8/h3,8H2,1-2H3,(H,9,13)
• InChIKey: YXZMSRWZUSLSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346356
• PubChem SID: 164306382
• PubChem CID: 7131133

CALCULATED PROPERTIES

• Acid pKa: 12.107851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5534563
• LogD (pH = 7.4): -1.5510627
• Log P: -1.5510241
• Molar Refractivity: 58.3572 cm^3
• Polarizability: 21.981277 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -2.36

Product Information

• Purity: 95%