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

• ChemBase ID: 28013
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)C(Oc1c(C)cccc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1ccccc1C
• InChI: InChI=1S/C12H15N3OS/c1-8-6-4-5-7-10(8)16-9(2)11-13-14-12(17)15(11)3/h4-7,9H,1-3H3,(H,14,17)
• InChIKey: OKBATRZDTGFJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-51-2
• MDL Number: MFCD03943470
• PubChem SID: 160991320
• PubChem CID: 3819763

CALCULATED PROPERTIES

• Acid pKa: 7.7868843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.615438
• LogD (pH = 7.4): 2.474923
• Log P: 2.6176114
• Molar Refractivity: 71.5467 cm^3
• Polarizability: 26.809067 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