3,6-dimethyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 310008
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1c(c(=O)[nH]c(n1)C)C
• Canonical SMILES: Cc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
• InChIKey: WZMOVTWDPULYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91623455
• LogD (pH = 7.4): -0.9440442
• Log P: -0.91586506
• Molar Refractivity: 31.892 cm^3
• Polarizability: 11.929751 Å^3
• Polar Surface Area: 53.82 Å^2