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

• ChemBase ID: 27942
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: n1(c(nnc1COc1c(ccc(c1)C)Cl)S)CC
• Canonical SMILES: CCn1c(COc2cc(C)ccc2Cl)nnc1S
• InChI: InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)7-17-10-6-8(2)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,15,18)
• InChIKey: NMRNOENSJMCHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588692-13-1
• MDL Number: MFCD03944386
• PubChem SID: 160991249
• PubChem CID: 3323364

CALCULATED PROPERTIES

• Acid pKa: 7.345451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0037556
• LogD (pH = 7.4): 2.698612
• Log P: 3.0096998
• Molar Refractivity: 76.6062 cm^3
• Polarizability: 28.715227 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