5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28049
• Molecular Formular: C11H11Cl2N3OS
• Molecular Mass: 304.19554
• Monoisotopic Mass: 302.99998835
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C11H11Cl2N3OS/c1-6(10-14-15-11(18)16(10)2)17-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,15,18)
• InChIKey: BQBBYASDIKCXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03943441
• PubChem SID: 160991356
• PubChem CID: 4503048

CALCULATED PROPERTIES

• Acid pKa: 6.9098444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2963119
• LogD (pH = 7.4): 2.748015
• Log P: 3.3122792
• Molar Refractivity: 76.1151 cm^3
• Polarizability: 28.878365 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false