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

• ChemBase ID: 27875
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)Cl)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C13H16ClN3OS/c1-4-17-12(15-16-13(17)19)9(3)18-11-6-5-10(14)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,16,19)
• InChIKey: NIPWGMLIALRKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588674-00-4
• MDL Number: MFCD03943526
• PubChem SID: 160991182
• PubChem CID: 3850918

CALCULATED PROPERTIES

• Acid pKa: 7.4192696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5734422
• LogD (pH = 7.4): 3.3022587
• Log P: 3.578464
• Molar Refractivity: 81.1001 cm^3
• Polarizability: 30.52774 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