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

• ChemBase ID: 28061
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C12H14ClN3OS/c1-7-6-9(4-5-10(7)13)17-8(2)11-14-15-12(18)16(11)3/h4-6,8H,1-3H3,(H,15,18)
• InChIKey: ZXHFGWLUKGNGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 724749-60-4
• MDL Number: MFCD04059115
• PubChem SID: 160991368
• PubChem CID: 3859563

CALCULATED PROPERTIES

• Acid pKa: 7.3493485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.215766
• LogD (pH = 7.4): 2.9124768
• Log P: 3.221656
• Molar Refractivity: 76.3515 cm^3
• Polarizability: 28.69188 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