4-ethyl-5-[1-(4-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28020
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1)C)C
• InChI: InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)10(3)17-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,15,18)
• InChIKey: WJFCVAJLHFUAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[1-(4-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-[1-(4-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 669705-05-9
• MDL Number: MFCD04058192
• PubChem SID: 160991327
• PubChem CID: 3862878

CALCULATED PROPERTIES

• Acid pKa: 7.6983433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9717615
• LogD (pH = 7.4): 2.8055427
• Log P: 2.9744194
• Molar Refractivity: 76.2953 cm^3
• Polarizability: 28.64777 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false