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

• ChemBase ID: 230221
• Molecular Formular: C13H8Cl2N4S
• Molecular Mass: 323.20042
• Monoisotopic Mass: 321.98467264
• SMILES: n1(c(nnc1S)c1cnccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)Cl)Cl)c1cccnc1
• InChI: InChI=1S/C13H8Cl2N4S/c14-10-4-3-9(6-11(10)15)19-12(17-18-13(19)20)8-2-1-5-16-7-8/h1-7H,(H,18,20)
• InChIKey: ALUBQDWKENKZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478374
• PubChem SID: 164286131
• PubChem CID: 3831464

CALCULATED PROPERTIES

• Acid pKa: 7.089618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8356001
• LogD (pH = 7.4): 2.3975246
• Log P: 2.857
• Molar Refractivity: 104.26 cm^3
• Polarizability: 32.73507 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.639

Product Information

• Purity: 95%