3-(methylsulfanyl)-2,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 85199
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: n1c([nH]ncc1=O)SC
• Canonical SMILES: CSc1nc(=O)cn[nH]1
• InChI: InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)
• InChIKey: ZJFYWFHUHCUNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-2,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 3-(methylsulfanyl)-2H-1,2,4-triazin-5-one
• Synonyms: 3-(Methylsulphanyl)-1,2,4-triazin-5(2H)-one; 2,5-Dihydro-3-(methylthio)-5-oxo-1,2,4-triazine; 3-(Methylthio)-1,2,4-triazin-5(2H)-one; 3-(methylsulfanyl)-2,5-dihydro-1,2,4-triazin-5-one

Database IDs

• CAS Number: 18060-72-5
• MDL Number: MFCD00128530; MFCD00703257
• PubChem SID: 162072315
• PubChem CID: 242300

CALCULATED PROPERTIES

• Acid pKa: 6.7051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5340244
• LogD (pH = 7.4): -0.06250965
• Log P: 0.55797
• Molar Refractivity: 45.7365 cm^3
• Polarizability: 13.200088 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.547

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%