4-(3-chloro-4-methylphenyl)-5-(4-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233410
• Molecular Formular: C18H18ClN3O2S
• Molecular Mass: 375.87242
• Monoisotopic Mass: 375.08082551
• SMILES: n1(c(nnc1COc1ccc(cc1)OCC)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCOc1ccc(cc1)OCc1nnc(n1c1ccc(c(c1)Cl)C)S
• InChI: InChI=1S/C18H18ClN3O2S/c1-3-23-14-6-8-15(9-7-14)24-11-17-20-21-18(25)22(17)13-5-4-12(2)16(19)10-13/h4-10H,3,11H2,1-2H3,(H,21,25)
• InChIKey: XSCPUKDHZBIHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-5-(4-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-chloro-4-methylphenyl)-5-(4-ethoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03960511
• PubChem SID: 164289320
• PubChem CID: 2374143

CALCULATED PROPERTIES

• Acid pKa: 7.3016486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7919786
• LogD (pH = 7.4): 3.460644
• Log P: 3.7986
• Molar Refractivity: 113.1663 cm^3
• Polarizability: 39.698315 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.15

Product Information

• Purity: 95%