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

• ChemBase ID: 239756
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: n1(c(nnc1SCC(=O)O)c1ccncc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C15H12N4O2S/c20-13(21)10-22-15-18-17-14(11-6-8-16-9-7-11)19(15)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
• InChIKey: FAJKCZYJDWBWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02587707
• PubChem SID: 164295666
• PubChem CID: 719331

CALCULATED PROPERTIES

• Acid pKa: 3.258053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.049470063
• LogD (pH = 7.4): -1.691795
• Log P: 0.9475459
• Molar Refractivity: 105.6317 cm^3
• Polarizability: 33.171894 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%