5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230192
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3OS/c1-16-7-6-15-10(13-14-11(15)17)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,14,17)
• InChIKey: XLYISYPBWKUQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 26438-54-0
• MDL Number: MFCD03966921
• PubChem SID: 164286102
• PubChem CID: 2196093

CALCULATED PROPERTIES

• Acid pKa: 7.5377803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4734192
• LogD (pH = 7.4): 2.2514079
• Log P: 2.4772968
• Molar Refractivity: 82.5587 cm^3
• Polarizability: 27.612875 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%