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

• ChemBase ID: 231364
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: [nH]1c(nnc1COc1cc(c(cc1)Cl)C)S
• Canonical SMILES: Clc1ccc(cc1C)OCc1nnc([nH]1)S
• InChI: InChI=1S/C10H10ClN3OS/c1-6-4-7(2-3-8(6)11)15-5-9-12-10(16)14-13-9/h2-4H,5H2,1H3,(H2,12,13,14,16)
• InChIKey: KIPSXCCOTPSYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980954
• PubChem SID: 164287274
• PubChem CID: 2437291

CALCULATED PROPERTIES

• Acid pKa: 7.139812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.419738
• LogD (pH = 7.4): 1.864715
• Log P: 2.4292157
• Molar Refractivity: 66.9609 cm^3
• Polarizability: 25.104227 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%