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

• ChemBase ID: 27871
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1nnc(n1C)S
• InChI: InChI=1S/C11H12ClN3OS/c1-7-5-8(12)3-4-9(7)16-6-10-13-14-11(17)15(10)2/h3-5H,6H2,1-2H3,(H,14,17)
• InChIKey: ZFIDHFSYPWDWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-47-6
• MDL Number: MFCD03943466
• PubChem SID: 160991178
• PubChem CID: 3854520

CALCULATED PROPERTIES

• Acid pKa: 7.2718067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6458616
• LogD (pH = 7.4): 2.304384
• Log P: 2.6528916
• Molar Refractivity: 71.8576 cm^3
• Polarizability: 26.859978 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