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

• ChemBase ID: 260996
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: n1(c(nnc1S)c1ncccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C15H14N4S/c1-10-6-7-13(11(2)9-10)19-14(17-18-15(19)20)12-5-3-4-8-16-12/h3-9H,1-2H3,(H,18,20)
• InChIKey: KLMIZCJFWTYATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,4-dimethylphenyl)-5-(pyridin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,4-dimethylphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD12165891
• PubChem SID: 164316906
• PubChem CID: 43331974

CALCULATED PROPERTIES

• Acid pKa: 8.003843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1531672
• LogD (pH = 7.4): 3.060971
• Log P: 3.1545
• Molar Refractivity: 104.3608 cm^3
• Polarizability: 32.537792 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.538

Product Information

• Purity: 95%