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

• ChemBase ID: 27971
• Molecular Formular: C10H9Cl2N3OS
• Molecular Mass: 290.16896
• Monoisotopic Mass: 288.98433828
• SMILES: n1(c(nnc1COc1cc(ccc1Cl)Cl)S)C
• Canonical SMILES: Clc1ccc(c(c1)OCc1nnc(n1C)S)Cl
• InChI: InChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,17)
• InChIKey: VYPDUEVSZKQUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588674-33-3
• MDL Number: MFCD03943553
• PubChem SID: 160991278
• PubChem CID: 4986676

CALCULATED PROPERTIES

• Acid pKa: 6.817347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.723851
• LogD (pH = 7.4): 2.118182
• Log P: 2.743515
• Molar Refractivity: 71.6212 cm^3
• Polarizability: 27.055399 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