4-(4-ethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230249
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: n1(c(nnc1S)c1ccncc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C15H14N4S/c1-2-11-3-5-13(6-4-11)19-14(17-18-15(19)20)12-7-9-16-10-8-12/h3-10H,2H2,1H3,(H,18,20)
• InChIKey: ZUEOPPKCLNDYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-ethylphenyl)-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Ethyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03478326
• PubChem SID: 164286159
• PubChem CID: 970970

CALCULATED PROPERTIES

• Acid pKa: 7.9555273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6755917
• LogD (pH = 7.4): 2.5811553
• Log P: 2.6845
• Molar Refractivity: 104.2926 cm^3
• Polarizability: 32.607918 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%