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

• ChemBase ID: 27883
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)C)S)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCCc1nnc(n1C)S
• InChI: InChI=1S/C13H16ClN3OS/c1-9-8-10(14)5-6-11(9)18-7-3-4-12-15-16-13(19)17(12)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)
• InChIKey: QKPQQUNHODTMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968878
• PubChem SID: 160991190
• PubChem CID: 17310930

CALCULATED PROPERTIES

• Acid pKa: 7.559862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1745315
• LogD (pH = 7.4): 2.9612703
• Log P: 3.1785657
• Molar Refractivity: 81.312 cm^3
• Polarizability: 30.453533 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false