3-(2,2-diethoxyethyl)-4-methyl-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 96678
• Molecular Formular: C17H22F3N3O2S
• Molecular Mass: 389.4356896
• Monoisotopic Mass: 389.13848262
• SMILES: n1(c(nnc1SCc1cc(ccc1)C(F)(F)F)CC(OCC)OCC)C
• Canonical SMILES: CCOC(Cc1nnc(n1C)SCc1cccc(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C17H22F3N3O2S/c1-4-24-15(25-5-2)10-14-21-22-16(23(14)3)26-11-12-7-6-8-13(9-12)17(18,19)20/h6-9,15H,4-5,10-11H2,1-3H3
• InChIKey: YWNCTAMUXVGCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-diethoxyethyl)-4-methyl-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(2,2-diethoxyethyl)-4-methyl-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazole
• Synonyms: 3-(2,2-diethoxyethyl)-4-methyl-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00102660
• PubChem SID: 162083327
• PubChem CID: 2781898

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1073556
• LogD (pH = 7.4): 4.107484
• Log P: 4.1074853
• Molar Refractivity: 97.8652 cm^3
• Polarizability: 36.006195 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true