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

• ChemBase ID: 28052
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C12H15N3O2S/c1-8(11-13-14-12(18)15(11)2)17-10-6-4-9(16-3)5-7-10/h4-8H,1-3H3,(H,14,18)
• InChIKey: IEPYREFQJBISPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669737-44-4
• MDL Number: MFCD04054749
• PubChem SID: 160991359
• PubChem CID: 4340993

CALCULATED PROPERTIES

• Acid pKa: 7.4463153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9417963
• LogD (pH = 7.4): 1.6824176
• Log P: 1.9465187
• Molar Refractivity: 72.9687 cm^3
• Polarizability: 27.574585 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false