2-(4-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,2,4-benzotriazin-3-one

• ChemBase ID: 33373
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: n1(c2c(con2)C)nc2c(nc1=O)cccc2
• Canonical SMILES: Cc1conc1n1nc2ccccc2nc1=O
• InChI: InChI=1S/C11H8N4O2/c1-7-6-17-14-10(7)15-11(16)12-8-4-2-3-5-9(8)13-15/h2-6H,1H3
• InChIKey: QEUUEGVZMCRJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,2,4-benzotriazin-3-one
• IUPAC Traditional name: 2-(4-methyl-1,2-oxazol-3-yl)-1,2,4-benzotriazin-3-one
• Synonyms: 2-(4-Methylisoxazol-3-yl)-1,2,4-benzotriazin-3(2H)-one

Database IDs

• MDL Number: MFCD11696454
• PubChem SID: 160996680
• PubChem CID: 25219177

CALCULATED PROPERTIES

• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8873392
• LogD (pH = 7.4): 1.8873392
• Log P: 1.8873392
• Molar Refractivity: 63.2068 cm^3
• Polarizability: 21.74849 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false