8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

• ChemBase ID: 60821
• Molecular Formular: C11H8ClN5
• Molecular Mass: 245.66772
• Monoisotopic Mass: 245.04682296
• SMILES: n12c(c(cn1)c1ccc(cc1)Cl)ncnc2N
• Canonical SMILES: Clc1ccc(cc1)c1cnn2c1ncnc2N
• InChI: InChI=1S/C11H8ClN5/c12-8-3-1-7(2-4-8)9-5-16-17-10(9)14-6-15-11(17)13/h1-6H,(H2,13,14,15)
• InChIKey: KBTKYYMAFMYCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
• IUPAC Traditional name: 8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
• Synonyms: 8-(4-Chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

Database IDs

• MDL Number: MFCD11058071
• PubChem SID: 162026562
• PubChem CID: 28688798

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.072187
• LogD (pH = 7.4): 2.0730362
• Log P: 2.0730472
• Molar Refractivity: 77.0624 cm^3
• Polarizability: 25.453302 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false