4-ethyl-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27957
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2)C)nnc1S
• InChI: InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: GNAJXKMTYGQCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335215-56-0
• MDL Number: MFCD01808688
• PubChem SID: 160991264
• PubChem CID: 769947

CALCULATED PROPERTIES

• Acid pKa: 7.6353416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4025846
• LogD (pH = 7.4): 2.2159107
• Log P: 2.4056551
• Molar Refractivity: 71.8014 cm^3
• Polarizability: 26.807798 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%