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

• ChemBase ID: 398226
• Molecular Formular: C14H11ClN4
• Molecular Mass: 270.71694
• Monoisotopic Mass: 270.06722405
• SMILES: n1(c(nnc1)Cc1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1Cc1cccnc1
• InChI: InChI=1S/C14H11ClN4/c15-12-3-5-13(6-4-12)19-10-17-18-14(19)8-11-2-1-7-16-9-11/h1-7,9-10H,8H2
• InChIKey: BRTRKHJIUCOZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9635719
• LogD (pH = 7.4): 2.1172557
• Log P: 2.1197355
• Molar Refractivity: 86.0331 cm^3
• Polarizability: 28.839071 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -1.98
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3