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

• ChemBase ID: 230393
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C18H19N3OS/c1-2-14-8-10-16(11-9-14)22-13-17-19-20-18(23)21(17)12-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,20,23)
• InChIKey: HNOIWJHDPWTDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(4-ethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(4-ethylphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03051455
• PubChem SID: 164286303
• PubChem CID: 863273

CALCULATED PROPERTIES

• Acid pKa: 7.733887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.215437
• LogD (pH = 7.4): 4.059956
• Log P: 4.217889
• Molar Refractivity: 96.2664 cm^3
• Polarizability: 36.404697 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%