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

• ChemBase ID: 515566
• Molecular Formular: C14H12ClN5O2S
• Molecular Mass: 349.79538
• Monoisotopic Mass: 349.04002333
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cn1cccn1
• InChI: InChI=1S/C14H12ClN5O2S/c15-10-4-1-2-5-11(10)20-12(8-19-7-3-6-16-19)17-18-14(20)23-9-13(21)22/h1-7H,8-9H2,(H,21,22)
• InChIKey: RARFZHXDKSXKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5740883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14359878
• LogD (pH = 7.4): -1.2742901
• Log P: 1.9238925
• Molar Refractivity: 110.3348 cm^3
• Polarizability: 33.912285 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.44
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6