2-{[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 244478
• Molecular Formular: C18H22ClN3O3S
• Molecular Mass: 395.90358
• Monoisotopic Mass: 395.10704026
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)SCC(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CCCCC1)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H22ClN3O3S/c1-12-9-13(19)7-8-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-5-3-2-4-6-14/h7-9,14H,2-6,10-11H2,1H3,(H,23,24)
• InChIKey: VDTZLNJJWRETCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: ({5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

Database IDs

• MDL Number: MFCD06382013
• PubChem SID: 164300388
• PubChem CID: 2471300

CALCULATED PROPERTIES

• Acid pKa: 3.575298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.232799
• LogD (pH = 7.4): 0.80168617
• Log P: 4.1538215
• Molar Refractivity: 103.8531 cm^3
• Polarizability: 39.570442 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.852

Product Information

• Purity: 95%