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

• ChemBase ID: 470956
• Molecular Formular: C13H10ClN5O2S
• Molecular Mass: 335.7688
• Monoisotopic Mass: 335.02437327
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)c1[nH]ncc1
• InChI: InChI=1S/C13H10ClN5O2S/c14-8-3-1-2-4-10(8)19-12(9-5-6-15-16-9)17-18-13(19)22-7-11(20)21/h1-6H,7H2,(H,15,16)(H,20,21)
• InChIKey: PNOVIZZZZGXXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7490773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3531769
• LogD (pH = 7.4): -1.1801281
• Log P: 2.1080751
• Molar Refractivity: 106.1583 cm^3
• Polarizability: 32.809704 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -2.98
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5