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

• ChemBase ID: 232315
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: [nH]1c(nnc1COc1ccc(Cl)cc1)S
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc([nH]1)S
• InChI: InChI=1S/C9H8ClN3OS/c10-6-1-3-7(4-2-6)14-5-8-11-9(15)13-12-8/h1-4H,5H2,(H2,11,12,13,15)
• InChIKey: OIAHIKHIYQWBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113056-45-4
• MDL Number: MFCD04608662
• PubChem SID: 164288225
• PubChem CID: 1550076

CALCULATED PROPERTIES

• Acid pKa: 7.0260434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9034992
• LogD (pH = 7.4): 1.2695086
• Log P: 1.9157943
• Molar Refractivity: 61.9197 cm^3
• Polarizability: 23.347815 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%