2-{[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 684390
• Molecular Formular: C14H15F2N3O2S
• Molecular Mass: 327.3496064
• Monoisotopic Mass: 327.08530418
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)CC(C)C
• InChI: InChI=1S/C14H15F2N3O2S/c1-8(2)5-12-17-18-14(22-7-13(20)21)19(12)11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
• InChIKey: IDXLCNBWFGZPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2,4-difluorophenyl)-5-isobutyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.84131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4231837
• LogD (pH = 7.4): -0.1522074
• Log P: 2.9888906
• Molar Refractivity: 91.337 cm^3
• Polarizability: 30.550276 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: 2.68
• LOG S: -3.48
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6