4-benzyl-5-[3-(2,4-dichlorophenoxy)propyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 77256
• Molecular Formular: C18H17Cl2N3OS
• Molecular Mass: 394.31808
• Monoisotopic Mass: 393.04693854
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C18H17Cl2N3OS/c19-14-8-9-16(15(20)11-14)24-10-4-7-17-21-22-18(25)23(17)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,22,25)
• InChIKey: MAMRLWISHWTTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-[3-(2,4-dichlorophenoxy)propyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-[3-(2,4-Dichlorophenoxy)propyl)]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07021298
• PubChem SID: 162042129
• PubChem CID: 26369654

CALCULATED PROPERTIES

• Acid pKa: 7.4403744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9885354
• LogD (pH = 7.4): 4.7269325
• Log P: 4.993662
• Molar Refractivity: 105.6882 cm^3
• Polarizability: 40.169483 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true