4-cyclohexyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230702
• Molecular Formular: C14H15Cl2N3S
• Molecular Mass: 328.26
• Monoisotopic Mass: 327.03637386
• SMILES: c1(n(c(nn1)S)C1CCCCC1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C14H15Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,18,20)
• InChIKey: JHVHAIVKQSTEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclohexyl-5-(2,4-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD01820438
• PubChem SID: 164286612
• PubChem CID: 696387

CALCULATED PROPERTIES

• Acid pKa: 7.3597445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9218154
• LogD (pH = 7.4): 4.6234627
• Log P: 4.9275875
• Molar Refractivity: 97.3342 cm^3
• Polarizability: 33.60443 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 5.052

Product Information

• Purity: 95%