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

• ChemBase ID: 27972
• Molecular Formular: C11H11Cl2N3OS
• Molecular Mass: 304.19554
• Monoisotopic Mass: 302.99998835
• SMILES: n1(c(nnc1COc1cc(ccc1Cl)Cl)S)CC
• Canonical SMILES: CCn1c(COc2cc(Cl)ccc2Cl)nnc1S
• InChI: InChI=1S/C11H11Cl2N3OS/c1-2-16-10(14-15-11(16)18)6-17-9-5-7(12)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,15,18)
• InChIKey: WENZYAFNKVDYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968898
• PubChem SID: 160991279
• PubChem CID: 25219027

CALCULATED PROPERTIES

• Acid pKa: 6.910001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.08436
• LogD (pH = 7.4): 2.5361605
• Log P: 3.100323
• Molar Refractivity: 76.3698 cm^3
• Polarizability: 28.881048 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