2-{[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 357079
• Molecular Formular: C17H13ClFN3O2S
• Molecular Mass: 377.8204232
• Monoisotopic Mass: 377.04010357
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c(F)cccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C17H13ClFN3O2S/c18-12-6-2-4-8-14(12)22-15(9-11-5-1-3-7-13(11)19)20-21-17(22)25-10-16(23)24/h1-8H,9-10H2,(H,23,24)
• InChIKey: PSZPSBICRLJKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2-chlorophenyl)-5-(2-fluorobenzyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7302883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1829507
• LogD (pH = 7.4): 0.66334724
• Log P: 3.9592264
• Molar Refractivity: 106.8708 cm^3
• Polarizability: 36.75118 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.43
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6