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

• ChemBase ID: 239676
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: n1(c(nnc1S)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C14H12N4S/c1-10-5-7-11(8-6-10)18-13(16-17-14(18)19)12-4-2-3-9-15-12/h2-9H,1H3,(H,17,19)
• InChIKey: KFQVUPWGDBAFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02343992
• PubChem SID: 164295586
• PubChem CID: 13899156

CALCULATED PROPERTIES

• Acid pKa: 7.945615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.685778
• LogD (pH = 7.4): 2.581956
• Log P: 2.6873
• Molar Refractivity: 99.3196 cm^3
• Polarizability: 30.772108 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.389

Product Information

• Purity: 95%