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

• ChemBase ID: 44253
• Molecular Formular: C17H15Cl2N3OS
• Molecular Mass: 380.2915
• Monoisotopic Mass: 379.03128848
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C17H15Cl2N3OS/c18-12-8-9-15(14(19)11-12)23-10-4-7-16-20-21-17(24)22(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,21,24)
• InChIKey: LDODEJBUSOBVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05150562
• PubChem SID: 162049016
• PubChem CID: 1580750

CALCULATED PROPERTIES

• Acid pKa: 7.4125032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.187266
• LogD (pH = 7.4): 3.9094644
• Log P: 4.1926
• Molar Refractivity: 111.1725 cm^3
• Polarizability: 39.073803 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%