4-ethyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28044
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-5-18-14(16-17-15(18)20)11(4)19-13-8-6-12(7-9-13)10(2)3/h6-11H,5H2,1-4H3,(H,17,20)
• InChIKey: JBONYLBMKFNALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-[1-(4-isopropylphenoxy)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-[1-(4-isopropylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667413-63-0
• MDL Number: MFCD04054630
• PubChem SID: 160991351
• PubChem CID: 5157594

CALCULATED PROPERTIES

• Acid pKa: 7.6867695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7032783
• LogD (pH = 7.4): 3.5334392
• Log P: 3.706007
• Molar Refractivity: 85.4449 cm^3
• Polarizability: 32.32883 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