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

• ChemBase ID: 234126
• Molecular Formular: C15H11Cl2N3S
• Molecular Mass: 336.23894
• Monoisotopic Mass: 335.00507373
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1c1ccccc1C)S
• InChI: InChI=1S/C15H11Cl2N3S/c1-9-4-2-3-5-13(9)20-14(18-19-15(20)21)11-7-6-10(16)8-12(11)17/h2-8H,1H3,(H,19,21)
• InChIKey: KQIRTXDTOXJSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93677-85-1
• MDL Number: MFCD01408776
• PubChem SID: 164290036
• PubChem CID: 764340

CALCULATED PROPERTIES

• Acid pKa: 7.3765903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.630507
• LogD (pH = 7.4): 4.335888
• Log P: 4.6361
• Molar Refractivity: 111.4581 cm^3
• Polarizability: 35.38261 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.404

Product Information

• Purity: 95%