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

• ChemBase ID: 113521
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c(c(=O)[nH]c(n1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
• InChIKey: OUSYWCQYMPDAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 3-methyl-6-phenyl-4H-1,2,4-triazin-5-one
• Synonyms: 3-Methyl-6-phenyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 36993-94-9
• MDL Number: MFCD01632383
• PubChem SID: 162099039
• PubChem CID: 181502

CALCULATED PROPERTIES

• Acid pKa: 10.736871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7409129
• LogD (pH = 7.4): 0.74073803
• Log P: 0.7409152
• Molar Refractivity: 52.158 cm^3
• Polarizability: 19.611994 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.94553

Product Information

• Purity: 95+%