5-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 263176
• Molecular Formular: C9H6ClFN4
• Molecular Mass: 224.6221432
• Monoisotopic Mass: 224.02650211
• SMILES: n1c(nncc1c1cc(c(cc1)F)Cl)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H6ClFN4/c10-6-3-5(1-2-7(6)11)8-4-13-15-9(12)14-8/h1-4H,(H2,12,14,15)
• InChIKey: CARLIIWOEPGMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11134053
• PubChem SID: 164319086
• PubChem CID: 43134487

CALCULATED PROPERTIES

• Acid pKa: 14.398171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6994337
• LogD (pH = 7.4): 1.6996452
• Log P: 1.6996479
• Molar Refractivity: 57.0174 cm^3
• Polarizability: 21.341257 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%