4-[2-(propan-2-yl)phenyl]-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230265
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: n1(c(nnc1S)c1cnccc1)c1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1n1c(S)nnc1c1cccnc1)C
• InChI: InChI=1S/C16H16N4S/c1-11(2)13-7-3-4-8-14(13)20-15(18-19-16(20)21)12-6-5-9-17-10-12/h3-11H,1-2H3,(H,19,21)
• InChIKey: ZIBSMSJQYYUMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476826
• PubChem SID: 164286175
• PubChem CID: 2346924

CALCULATED PROPERTIES

• Acid pKa: 8.010095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0030248
• LogD (pH = 7.4): 2.922524
• Log P: 3.015
• Molar Refractivity: 108.8412 cm^3
• Polarizability: 34.457397 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.757

Product Information

• Purity: 95%