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

• ChemBase ID: 28014
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)C(Oc1c(C)cccc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccccc1C)C
• InChI: InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)10(3)17-11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,15,18)
• InChIKey: NKZWUXYAROERMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-87-4
• MDL Number: MFCD03943511
• PubChem SID: 160991321
• PubChem CID: 3691657

CALCULATED PROPERTIES

• Acid pKa: 7.8411374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9724991
• LogD (pH = 7.4): 2.8460553
• Log P: 2.9744194
• Molar Refractivity: 76.2953 cm^3
• Polarizability: 28.649267 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false