4-(2,6-diethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230268
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: n1(c(nnc1S)c1cnccc1)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1n1c(S)nnc1c1cccnc1)CC
• InChI: InChI=1S/C17H18N4S/c1-3-12-7-5-8-13(4-2)15(12)21-16(19-20-17(21)22)14-9-6-10-18-11-14/h5-11H,3-4H2,1-2H3,(H,20,22)
• InChIKey: OVERFFTYHTZZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-diethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,6-diethylphenyl)-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,6-Diethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03476821
• PubChem SID: 164286178
• PubChem CID: 2346919

CALCULATED PROPERTIES

• Acid pKa: 8.060525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.53617
• LogD (pH = 7.4): 3.4646842
• Log P: 3.548
• Molar Refractivity: 113.9348 cm^3
• Polarizability: 36.223072 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%