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

• ChemBase ID: 263131
• Molecular Formular: C9H7FN4
• Molecular Mass: 190.1770832
• Monoisotopic Mass: 190.06547446
• SMILES: n1c(nncc1c1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N
• InChI: InChI=1S/C9H7FN4/c10-7-3-1-2-6(4-7)8-5-12-14-9(11)13-8/h1-5H,(H2,11,13,14)
• InChIKey: ANSYPNXGEXWJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11101840
• PubChem SID: 164319041
• PubChem CID: 43134488

CALCULATED PROPERTIES

• Acid pKa: 14.39131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0954399
• LogD (pH = 7.4): 1.0956011
• Log P: 1.0956032
• Molar Refractivity: 52.2126 cm^3
• Polarizability: 19.405836 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%