5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 367430
• Molecular Formular: C13H12FN5OS
• Molecular Mass: 305.3306832
• Monoisotopic Mass: 305.07465925
• SMILES: c1(c2nc(no2)CSC)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H12FN5OS/c1-21-8-12-15-13(20-17-12)11-7-19(18-16-11)6-9-2-4-10(14)5-3-9/h2-5,7H,6,8H2,1H3
• InChIKey: TYWWWHATEAPYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0079966
• LogD (pH = 7.4): 3.0079968
• Log P: 3.0079968
• Molar Refractivity: 100.5977 cm^3
• Polarizability: 29.499823 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.99
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5