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

• ChemBase ID: 239678
• Molecular Formular: C13H9ClN4S
• Molecular Mass: 288.75536
• Monoisotopic Mass: 288.02364499
• SMILES: n1(c(nnc1S)c1ncccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C13H9ClN4S/c14-9-4-6-10(7-5-9)18-12(16-17-13(18)19)11-3-1-2-8-15-11/h1-8H,(H,17,19)
• InChIKey: WFZPCJVRGQWTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364216
• PubChem SID: 164295588
• PubChem CID: 16637041

CALCULATED PROPERTIES

• Acid pKa: 7.4439225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7333133
• LogD (pH = 7.4): 2.4693582
• Log P: 2.7381
• Molar Refractivity: 99.0832 cm^3
• Polarizability: 30.833992 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%