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

• ChemBase ID: 27874
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)Cl)C)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C12H14ClN3OS/c1-7-6-9(13)4-5-10(7)17-8(2)11-14-15-12(18)16(11)3/h4-6,8H,1-3H3,(H,15,18)
• InChIKey: FPEPBEYRTZLFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-53-4
• MDL Number: MFCD03943472
• PubChem SID: 160991181
• PubChem CID: 4998653

CALCULATED PROPERTIES

• Acid pKa: 7.3497443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2157712
• LogD (pH = 7.4): 2.9126701
• Log P: 3.221656
• Molar Refractivity: 76.3515 cm^3
• Polarizability: 28.69308 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