5-(4-ethylphenoxymethyl)-4-(6-methylheptan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230380
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)C(CCCC(C)C)C
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1C(CCCC(C)C)C)S
• InChI: InChI=1S/C19H29N3OS/c1-5-16-9-11-17(12-10-16)23-13-18-20-21-19(24)22(18)15(4)8-6-7-14(2)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,24)
• InChIKey: GCWFBJNERWTBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenoxymethyl)-4-(6-methylheptan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethylphenoxymethyl)-4-(6-methylheptan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(1,5-Dimethyl-hexyl)-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653120
• PubChem SID: 164286290
• PubChem CID: 3685837

CALCULATED PROPERTIES

• Acid pKa: 7.9367175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4084997
• LogD (pH = 7.4): 5.3039613
• Log P: 5.410046
• Molar Refractivity: 103.6968 cm^3
• Polarizability: 39.70109 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.812

Product Information

• Purity: 95%