3-[3-(2-chlorophenoxymethyl)-4H-1,2,4-triazol-4-yl]pyridine

• ChemBase ID: 562320
• Molecular Formular: C14H11ClN4O
• Molecular Mass: 286.71634
• Monoisotopic Mass: 286.06213867
• SMILES: n1(c(nnc1)COc1c(Cl)cccc1)c1cnccc1
• Canonical SMILES: Clc1ccccc1OCc1nncn1c1cccnc1
• InChI: InChI=1S/C14H11ClN4O/c15-12-5-1-2-6-13(12)20-9-14-18-17-10-19(14)11-4-3-7-16-8-11/h1-8,10H,9H2
• InChIKey: FYCBXCVIRBYKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenoxymethyl)-4H-1,2,4-triazol-4-yl]pyridine
• IUPAC Traditional name: 3-[3-(2-chlorophenoxymethyl)-1,2,4-triazol-4-yl]pyridine
• Synonyms: 3-{3-[(2-chlorophenoxy)methyl]-4H-1,2,4-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6619092
• LogD (pH = 7.4): 1.8001236
• Log P: 1.8022991
• Molar Refractivity: 87.2733 cm^3
• Polarizability: 29.636116 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.21
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4