{[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine

• ChemBase ID: 117069
• Molecular Formular: C10H11FN4
• Molecular Mass: 206.2195432
• Monoisotopic Mass: 206.09677459
• SMILES: n1(c(nnc1)CNC)c1ccc(cc1)F
• Canonical SMILES: CNCc1nncn1c1ccc(cc1)F
• InChI: InChI=1S/C10H11FN4/c1-12-6-10-14-13-7-15(10)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3
• InChIKey: KTYGLXBDQPHFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• Synonyms: {[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine dihydrocloride

Database IDs

• PubChem SID: 162107143
• PubChem CID: 52903794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3608925
• LogD (pH = 7.4): -0.6383531
• Log P: -0.1311
• Molar Refractivity: 67.014 cm^3
• Polarizability: 21.396624 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.589

Product Information

• Purity: 95%
• Salt Data: 2 HCl