1-(2-chlorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 669480
• Molecular Formular: C10H10ClN3S
• Molecular Mass: 239.7245
• Monoisotopic Mass: 239.02839602
• SMILES: n1(c(ncn1)CSC)c1c(Cl)cccc1
• Canonical SMILES: CSCc1ncnn1c1ccccc1Cl
• InChI: InChI=1S/C10H10ClN3S/c1-15-6-10-12-7-13-14(10)9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
• InChIKey: MBIZMMPXJGIGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-chlorophenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• Synonyms: 1-(2-chlorophenyl)-5-[(methylthio)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7132056
• LogD (pH = 7.4): 2.7132285
• Log P: 2.7132287
• Molar Refractivity: 65.3195 cm^3
• Polarizability: 25.14326 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -3.36
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3