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

• ChemBase ID: 263299
• Molecular Formular: C9H6F2N4
• Molecular Mass: 208.1675464
• Monoisotopic Mass: 208.05605265
• SMILES: n1c(nncc1c1cc(c(cc1)F)F)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H6F2N4/c10-6-2-1-5(3-7(6)11)8-4-13-15-9(12)14-8/h1-4H,(H2,12,14,15)
• InChIKey: WKBBLBRBXBJLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134107
• PubChem SID: 164319209
• PubChem CID: 43134548

CALCULATED PROPERTIES

• Acid pKa: 14.394606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.238116
• LogD (pH = 7.4): 1.2383027
• Log P: 1.2383051
• Molar Refractivity: 52.429 cm^3
• Polarizability: 19.136076 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%