1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 778798
• Molecular Formular: C14H17FN4OS
• Molecular Mass: 308.3743832
• Monoisotopic Mass: 308.1107104
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C14H17FN4OS/c1-21-8-4-7-16-14(20)13-10-19(18-17-13)9-11-5-2-3-6-12(11)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,20)
• InChIKey: NWLDDWDWSFDNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-[3-(methylthio)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3558078
• LogD (pH = 7.4): 2.35579
• Log P: 2.355808
• Molar Refractivity: 93.5878 cm^3
• Polarizability: 30.596529 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -4.62
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6