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

• ChemBase ID: 233408
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1ccc(c(c1)Cl)C)S
• InChI: InChI=1S/C17H16ClN3O2S/c1-11-3-4-12(9-15(11)18)21-16(19-20-17(21)24)10-23-14-7-5-13(22-2)6-8-14/h3-9H,10H2,1-2H3,(H,20,24)
• InChIKey: VHNJUIGWOXEGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-chloro-4-methylphenyl)-5-(4-methoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03960512
• PubChem SID: 164289318
• PubChem CID: 2374145

CALCULATED PROPERTIES

• Acid pKa: 7.3024297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4494903
• LogD (pH = 7.4): 3.118552
• Log P: 3.4561
• Molar Refractivity: 108.4177 cm^3
• Polarizability: 37.859165 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.621

Product Information

• Purity: 95%