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

• ChemBase ID: 28036
• Molecular Formular: C13H13Cl2N3OS
• Molecular Mass: 330.23282
• Monoisotopic Mass: 329.01563841
• SMILES: n1(c(nnc1S)C(Oc1cc(ccc1Cl)Cl)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C13H13Cl2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-7-9(14)4-5-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20)
• InChIKey: HCUPGODPZSFEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,5-dichlorophenoxy)ethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(2,5-dichlorophenoxy)ethyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[1-(2,5-dichlorophenoxy)ethyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD09971975
• PubChem SID: 160991343
• PubChem CID: 25219032

CALCULATED PROPERTIES

• Acid pKa: 7.0418067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.031682
• LogD (pH = 7.4): 3.5631044
• Log P: 4.043529
• Molar Refractivity: 85.2778 cm^3
• Polarizability: 32.367027 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false