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

• ChemBase ID: 233163
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C15H12N4O2S/c20-13(21)10-22-15-18-17-14(11-5-4-8-16-9-11)19(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,20,21)
• InChIKey: HPCOXEMGPUKOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02742230
• PubChem SID: 164289073
• PubChem CID: 817084

CALCULATED PROPERTIES

• Acid pKa: 3.5596123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08507277
• LogD (pH = 7.4): -1.7171665
• Log P: 0.9781285
• Molar Refractivity: 105.6317 cm^3
• Polarizability: 33.174305 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%