1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 473211
• Molecular Formular: C14H13ClFN7OS
• Molecular Mass: 381.8157232
• Monoisotopic Mass: 381.05748497
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H13ClFN7OS/c15-11-5-10(16)2-1-9(11)7-23-8-12(19-22-23)14(24)17-3-4-25-13-6-18-21-20-13/h1-2,5-6,8H,3-4,7H2,(H,17,24)(H,18,20,21)
• InChIKey: SHAHAXFQKDDTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.130824
• LogD (pH = 7.4): 1.9148942
• Log P: 2.134468
• Molar Refractivity: 104.9041 cm^3
• Polarizability: 34.48382 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -4.89
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7