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

• ChemBase ID: 28040
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C13H17N3OS/c1-4-10-5-7-11(8-6-10)17-9(2)12-14-15-13(18)16(12)3/h5-9H,4H2,1-3H3,(H,15,18)
• InChIKey: XDNIAMZOUKRHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669708-93-4
• MDL Number: MFCD04057657
• PubChem SID: 160991347
• PubChem CID: 2958192

CALCULATED PROPERTIES

• Acid pKa: 7.629615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0590706
• LogD (pH = 7.4): 2.8704438
• Log P: 3.06218
• Molar Refractivity: 76.1477 cm^3
• Polarizability: 28.647072 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