1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 849867
• Molecular Formular: C15H15FN4S2
• Molecular Mass: 334.4348032
• Monoisotopic Mass: 334.07221672
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)F)Cc1ncsc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1cscn1)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN4S2/c1-21-7-6-14-18-15(8-12-9-22-10-17-12)20(19-14)13-4-2-11(16)3-5-13/h2-5,9-10H,6-8H2,1H3
• InChIKey: WOTAURDGPJICGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-3-[2-(methylthio)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.910851
• LogD (pH = 7.4): 3.9112084
• Log P: 3.911213
• Molar Refractivity: 89.5148 cm^3
• Polarizability: 33.83234 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.99
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6