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

• ChemBase ID: 253505
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(c(=O)[nH]nc1C)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(=O)c(n1)Cc1ccccc1
• InChI: InChI=1S/C11H11N3O/c1-8-12-10(11(15)14-13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: JNRCHQUYELLAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15150-71-7
• MDL Number: MFCD09040551
• PubChem SID: 164309415
• PubChem CID: 15149738

CALCULATED PROPERTIES

• Acid pKa: 10.30996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9300655
• LogD (pH = 7.4): 0.9295984
• Log P: 0.9300715
• Molar Refractivity: 56.6139 cm^3
• Polarizability: 21.468582 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%