5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231068
• Molecular Formular: C17H14F3N3O2S
• Molecular Mass: 381.3721696
• Monoisotopic Mass: 381.07588236
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C17H14F3N3O2S/c1-24-13-5-7-14(8-6-13)25-10-15-21-22-16(26)23(15)12-4-2-3-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,22,26)
• InChIKey: CIHHURIJRRFAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Methoxy-phenoxymethyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956540
• PubChem SID: 164286978
• PubChem CID: 2389261

CALCULATED PROPERTIES

• Molar Refractivity: 104.5454 cm^3
• Polarizability: 35.289177 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.0511556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.341993
• LogD (pH = 7.4): 2.8705282
• Log P: 3.3537

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.298

Product Information

• Purity: 95%