5-(4-chloro-3,5-dimethylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28002
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1COc1cc(c(c(c1)C)Cl)C)S)CC
• Canonical SMILES: CCn1c(COc2cc(C)c(c(c2)C)Cl)nnc1S
• InChI: InChI=1S/C13H16ClN3OS/c1-4-17-11(15-16-13(17)19)7-18-10-5-8(2)12(14)9(3)6-10/h5-6H,4,7H2,1-3H3,(H,16,19)
• InChIKey: NKMALVBJLYOZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 156867-74-2
• MDL Number: MFCD03943508
• PubChem SID: 160991309
• PubChem CID: 3871476

CALCULATED PROPERTIES

• Acid pKa: 7.4445877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5183787
• LogD (pH = 7.4): 3.2582579
• Log P: 3.523121
• Molar Refractivity: 81.6474 cm^3
• Polarizability: 30.451506 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