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

• ChemBase ID: 28027
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1S)C(Oc1cc(cc(c1)C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1S)C(Oc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C15H19N3OS/c1-5-6-18-14(16-17-15(18)20)12(4)19-13-8-10(2)7-11(3)9-13/h5,7-9,12H,1,6H2,2-4H3,(H,17,20)
• InChIKey: UUFKAPQFGWNOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667413-04-9
• MDL Number: MFCD04054564
• PubChem SID: 160991334
• PubChem CID: 5017865

CALCULATED PROPERTIES

• Acid pKa: 7.9199634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8606787
• LogD (pH = 7.4): 3.7525525
• Log P: 3.8622825
• Molar Refractivity: 85.7506 cm^3
• Polarizability: 32.092957 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