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

• ChemBase ID: 239671
• Molecular Formular: C13H9ClN4S
• Molecular Mass: 288.75536
• Monoisotopic Mass: 288.02364499
• SMILES: n1(c(nnc1S)c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C13H9ClN4S/c14-10-3-5-11(6-4-10)18-12(16-17-13(18)19)9-2-1-7-15-8-9/h1-8H,(H,17,19)
• InChIKey: PVFZQPARKNGFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03854572
• PubChem SID: 164295581
• PubChem CID: 1090781

CALCULATED PROPERTIES

• Acid pKa: 7.425582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3233433
• LogD (pH = 7.4): 2.0617173
• Log P: 2.339
• Molar Refractivity: 99.4552 cm^3
• Polarizability: 30.82715 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%