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

• ChemBase ID: 28066
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C15H18ClN3OS/c1-5-6-19-14(17-18-15(19)21)11(4)20-12-7-9(2)13(16)10(3)8-12/h5,7-8,11H,1,6H2,2-4H3,(H,18,21)
• InChIKey: LIZUBNKKKIEKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971976
• PubChem SID: 160991373
• PubChem CID: 25219035

CALCULATED PROPERTIES

• Acid pKa: 7.5347643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4624696
• LogD (pH = 7.4): 4.2392454
• Log P: 4.466327
• Molar Refractivity: 90.5554 cm^3
• Polarizability: 33.957584 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