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

• ChemBase ID: 234757
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1Cc1ccccc1
• InChI: InChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
• InChIKey: JDJDUNCKBAJQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02246703
• PubChem SID: 164290667
• PubChem CID: 853297

CALCULATED PROPERTIES

• Acid pKa: 7.5890026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.579856
• LogD (pH = 7.4): 3.3744888
• Log P: 3.5834
• Molar Refractivity: 95.6731 cm^3
• Polarizability: 32.808357 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.183

Product Information

• Purity: 95%