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

• ChemBase ID: 27877
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: n1(c(nnc1S)C(Oc1cc(Cl)ccc1)C)C
• Canonical SMILES: Clc1cccc(c1)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C11H12ClN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H,14,17)
• InChIKey: DCOBIQZXJGKIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667414-17-7
• MDL Number: MFCD04054652
• PubChem SID: 160991184
• PubChem CID: 3872141

CALCULATED PROPERTIES

• Acid pKa: 7.2443666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.700754
• LogD (pH = 7.4): 2.3451407
• Log P: 2.7082345
• Molar Refractivity: 71.3103 cm^3
• Polarizability: 26.941778 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false