1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 634218
• Molecular Formular: C10H7ClN6
• Molecular Mass: 246.65578
• Monoisotopic Mass: 246.04207193
• SMILES: n1(c2cc(c(n3ncnc3)cc2)Cl)cnnc1
• Canonical SMILES: Clc1cc(ccc1n1ncnc1)n1cnnc1
• InChI: InChI=1S/C10H7ClN6/c11-9-3-8(16-6-13-14-7-16)1-2-10(9)17-5-12-4-15-17/h1-7H
• InChIKey: UDZYWEVQHLPPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77907145
• LogD (pH = 7.4): 0.77929926
• Log P: 0.7793022
• Molar Refractivity: 76.5632 cm^3
• Polarizability: 24.618141 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.71
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2