6-methyl-3-(prop-2-en-1-ylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 121699
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: [nH]1c(=O)c(nnc1SCC=C)C
• Canonical SMILES: Cc1nnc([nH]c1=O)SCC=C
• InChI: InChI=1S/C7H9N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3H,1,4H2,2H3,(H,8,10,11)
• InChIKey: BWAQMHZNDIIZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(prop-2-en-1-ylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-methyl-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazin-5-one
• Synonyms: 3-(allylthio)-6-methyl-1,2,4-triazin-5(4H)-one

Database IDs

• PubChem SID: 162216052
• PubChem CID: 1564228

CALCULATED PROPERTIES

• Acid pKa: 10.283104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0855211
• LogD (pH = 7.4): 1.0850242
• Log P: 1.0855274
• Molar Refractivity: 49.0232 cm^3
• Polarizability: 18.434996 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true