2-chloro-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyridine

• ChemBase ID: 687456
• Molecular Formular: C14H11ClN4
• Molecular Mass: 270.71694
• Monoisotopic Mass: 270.06722405
• SMILES: n1c(n[nH]c1Cc1cnc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cn1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H11ClN4/c15-12-7-6-10(9-16-12)8-13-17-14(19-18-13)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,18,19)
• InChIKey: ZJBBCLCCZONKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]pyridine
• Synonyms: 2-chloro-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.829452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.630744
• LogD (pH = 7.4): 3.629282
• Log P: 3.63085
• Molar Refractivity: 87.2024 cm^3
• Polarizability: 28.905989 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3