4-[(3-chloro-1-benzothiophen-2-yl)methyl]-4H-1,2,4-triazole

• ChemBase ID: 726421
• Molecular Formular: C11H8ClN3S
• Molecular Mass: 249.71932
• Monoisotopic Mass: 249.01274595
• SMILES: c1(c(c2c(s1)cccc2)Cl)Cn1cnnc1
• Canonical SMILES: Clc1c(Cn2cnnc2)sc2c1cccc2
• InChI: InChI=1S/C11H8ClN3S/c12-11-8-3-1-2-4-9(8)16-10(11)5-15-6-13-14-7-15/h1-4,6-7H,5H2
• InChIKey: QHWJUCUHODTSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,4-triazole
• Synonyms: 4-[(3-chloro-1-benzothien-2-yl)methyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.454729
• LogD (pH = 7.4): 2.454979
• Log P: 2.4549823
• Molar Refractivity: 66.6673 cm^3
• Polarizability: 25.67086 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.32
• LOG S: -3.0
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2