5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230378
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1CC(C)C)S
• InChI: InChI=1S/C15H21N3OS/c1-4-12-5-7-13(8-6-12)19-10-14-16-17-15(20)18(14)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: KTYIGDIYNKIKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Ethyl-phenoxymethyl)-4-isobutyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653125
• PubChem SID: 164286288
• PubChem CID: 2376172

CALCULATED PROPERTIES

• Acid pKa: 7.7544436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7353778
• LogD (pH = 7.4): 3.5858495
• Log P: 3.7377188
• Molar Refractivity: 85.398 cm^3
• Polarizability: 32.329983 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%