N-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline

• ChemBase ID: 479741
• Molecular Formular: C15H14ClN5
• Molecular Mass: 299.75816
• Monoisotopic Mass: 299.09377315
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCNc1ccccc1
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCNc1ccccc1
• InChI: InChI=1S/C15H14ClN5/c16-15-7-6-12(10-18-15)14-11-21(20-19-14)9-8-17-13-4-2-1-3-5-13/h1-7,10-11,17H,8-9H2
• InChIKey: WYSBUHICFLQEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[4-(6-chloropyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}aniline
• Synonyms: N-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.903012
• LogD (pH = 7.4): 2.9339452
• Log P: 2.934354
• Molar Refractivity: 96.0746 cm^3
• Polarizability: 32.58581 Å^3
• Polar Surface Area: 55.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.18
• Polar Surface Area: 55.63 Å^2