4-amino-6-methyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 113361
• Molecular Formular: C5H8N4OS
• Molecular Mass: 172.20822
• Monoisotopic Mass: 172.0418819
• SMILES: n1(c(=O)c(nnc1SC)C)N
• Canonical SMILES: CSc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C5H8N4OS/c1-3-4(10)9(6)5(11-2)8-7-3/h6H2,1-2H3
• InChIKey: QGWGENIBCSVSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-6-methyl-3-(methylsulfanyl)-1,2,4-triazin-5-one
• Synonyms: 4-amino-6-methyl-3-(methylthio)-1,2,4-triazin-5(4H)-one

Database IDs

• CAS Number: 18826-96-5
• MDL Number: MFCD02336234
• PubChem SID: 162097897
• PubChem CID: 87817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16118313
• LogD (pH = 7.4): 0.16157492
• Log P: 0.16157992
• Molar Refractivity: 44.2954 cm^3
• Polarizability: 16.460644 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.17253

Product Information

• Purity: 95+%