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

• ChemBase ID: 856372
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C#N)cc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)O
• InChI: InChI=1S/C18H14N4O2S/c1-12-4-2-3-5-15(12)22-17(14-8-6-13(10-19)7-9-14)20-21-18(22)25-11-16(23)24/h2-9H,11H2,1H3,(H,23,24)
• InChIKey: TVCWKJCGAWZUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.988466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1277382
• LogD (pH = 7.4): 0.48310456
• Log P: 3.649363
• Molar Refractivity: 118.5514 cm^3
• Polarizability: 37.66154 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -3.94
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 5