4-amino-6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 71864
• Molecular Formular: C4H6N4OS
• Molecular Mass: 158.18164
• Monoisotopic Mass: 158.02623183
• SMILES: c1(nnc(n(c1=O)N)S)C
• Canonical SMILES: Sc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C4H6N4OS/c1-2-3(9)8(5)4(10)7-6-2/h5H2,1H3,(H,7,10)
• InChIKey: BRTAAZXLXLRRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-6-methyl-3-sulfanyl-1,2,4-triazin-5-one
• Synonyms: 4-Amino-3-mercapto-6-methyl-1,2,4-triazin-5(4H)-one; 4-Amino-3-mercapto-6-methyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 22278-81-5
• MDL Number: MFCD02660195; MFCD00128785
• PubChem SID: 162037214
• PubChem CID: 1284234

CALCULATED PROPERTIES

• Acid pKa: 6.339263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2801961
• LogD (pH = 7.4): -1.0605428
• Log P: -0.2254293
• Molar Refractivity: 39.6444 cm^3
• Polarizability: 14.635306 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.147

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%