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

• ChemBase ID: 239646
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1cccc(c1)Cl
• InChI: InChI=1S/C15H12ClN3S/c1-10-5-7-13(8-6-10)19-14(17-18-15(19)20)11-3-2-4-12(16)9-11/h2-9H,1H3,(H,18,20)
• InChIKey: ONUOZTZADWJJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364191
• PubChem SID: 164295556
• PubChem CID: 16637029

CALCULATED PROPERTIES

• Acid pKa: 7.7219234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1155415
• LogD (pH = 7.4): 3.9546332
• Log P: 4.1181
• Molar Refractivity: 106.6533 cm^3
• Polarizability: 33.50651 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.291

Product Information

• Purity: 95%