3-(chloromethyl)-7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

• ChemBase ID: 235412
• Molecular Formular: C11H8ClN5O
• Molecular Mass: 261.66712
• Monoisotopic Mass: 261.04173758
• SMILES: c12c(c(=O)n(nn1)CCl)cnn2c1ccccc1
• Canonical SMILES: ClCn1nnc2c(c1=O)cnn2c1ccccc1
• InChI: InChI=1S/C11H8ClN5O/c12-7-16-11(18)9-6-13-17(10(9)14-15-16)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: DAKKYCKOQKHYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• IUPAC Traditional name: 3-(chloromethyl)-7-phenylpyrazolo[3,4-d][1,2,3]triazin-4-one
• Synonyms: 3-(chloromethyl)-7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

Database IDs

• MDL Number: MFCD22375216
• PubChem SID: 164291322
• PubChem CID: 71755506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8015268
• LogD (pH = 7.4): 2.8015268
• Log P: 2.8015268
• Molar Refractivity: 70.3322 cm^3
• Polarizability: 24.920773 Å^3
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%