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

• ChemBase ID: 27872
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2C)Cl)nnc1S
• InChI: InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)7-17-10-5-4-9(13)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,15,18)
• InChIKey: JWWLHFMBNXECJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-88-5
• MDL Number: MFCD03943512
• PubChem SID: 160991179
• PubChem CID: 3248334

CALCULATED PROPERTIES

• Acid pKa: 7.3491406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0038054
• LogD (pH = 7.4): 2.700419
• Log P: 3.0096998
• Molar Refractivity: 76.6062 cm^3
• Polarizability: 28.693235 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