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

• ChemBase ID: 230078
• Molecular Formular: C13H9ClN4S
• Molecular Mass: 288.75536
• Monoisotopic Mass: 288.02364499
• SMILES: n1(c(nnc1S)c1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C13H9ClN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
• InChIKey: LIUGWBZKHWBZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74270-76-1
• MDL Number: MFCD03152460
• PubChem SID: 164285988
• PubChem CID: 971402

CALCULATED PROPERTIES

• Acid pKa: 7.4187436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.326509
• LogD (pH = 7.4): 2.0586238
• Log P: 2.339
• Molar Refractivity: 99.4552 cm^3
• Polarizability: 30.824697 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%