5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27881
• Molecular Formular: C13H15Cl2N3OS
• Molecular Mass: 332.2487
• Monoisotopic Mass: 331.03128848
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)CC
• Canonical SMILES: CCn1c(CCCOc2ccc(cc2Cl)Cl)nnc1S
• InChI: InChI=1S/C13H15Cl2N3OS/c1-2-18-12(16-17-13(18)20)4-3-7-19-11-6-5-9(14)8-10(11)15/h5-6,8H,2-4,7H2,1H3,(H,17,20)
• InChIKey: XFWYRFLHGBMWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(2,4-Dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06665873
• PubChem SID: 160991188
• PubChem CID: 3163487

CALCULATED PROPERTIES

• Acid pKa: 7.2674413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6185331
• LogD (pH = 7.4): 3.2751913
• Log P: 3.6259968
• Molar Refractivity: 85.8242 cm^3
• Polarizability: 32.46234 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false