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

• ChemBase ID: 376986
• Molecular Formular: C11H12FN3S
• Molecular Mass: 237.2964832
• Monoisotopic Mass: 237.07359662
• SMILES: n1(c(ncn1)CSC)Cc1ccc(F)cc1
• Canonical SMILES: CSCc1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3S/c1-16-7-11-13-8-14-15(11)6-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3
• InChIKey: SHGHIILLPGXNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.318347
• LogD (pH = 7.4): 2.3184
• Log P: 2.3184006
• Molar Refractivity: 75.8854 cm^3
• Polarizability: 24.024035 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.91
• LOG S: -2.56
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4