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

• ChemBase ID: 27817
• Molecular Formular: C9H7Cl2N3S
• Molecular Mass: 260.14298
• Monoisotopic Mass: 258.9737736
• SMILES: c1(n(c(nn1)S)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1C)S
• InChI: InChI=1S/C9H7Cl2N3S/c1-14-8(12-13-9(14)15)6-3-2-5(10)4-7(6)11/h2-4H,1H3,(H,13,15)
• InChIKey: KNPVHXREFIERGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162693-41-6
• MDL Number: MFCD00662792
• PubChem SID: 160991124
• PubChem CID: 683465

CALCULATED PROPERTIES

• Acid pKa: 7.022785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1159225
• LogD (pH = 7.4): 2.6361089
• Log P: 3.1283169
• Molar Refractivity: 76.32 cm^3
• Polarizability: 25.150982 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%