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

• ChemBase ID: 28064
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C13H16ClN3OS/c1-7-5-10(6-8(2)11(7)14)18-9(3)12-15-16-13(19)17(12)4/h5-6,9H,1-4H3,(H,16,19)
• InChIKey: WPDKZGFYSUMDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588674-42-4
• MDL Number: MFCD03943564
• PubChem SID: 160991371
• PubChem CID: 3389800

CALCULATED PROPERTIES

• Acid pKa: 7.4452043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.730343
• LogD (pH = 7.4): 3.4704862
• Log P: 3.7350774
• Molar Refractivity: 81.3927 cm^3
• Polarizability: 30.451345 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