5-(4-tert-butylphenyl)-4-(2-methylheptyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230383
• Molecular Formular: C20H31N3S
• Molecular Mass: 345.54524
• Monoisotopic Mass: 345.22386901
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC(CCCCC)C
• Canonical SMILES: CCCCCC(Cn1c(S)nnc1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C20H31N3S/c1-6-7-8-9-15(2)14-23-18(21-22-19(23)24)16-10-12-17(13-11-16)20(3,4)5/h10-13,15H,6-9,14H2,1-5H3,(H,22,24)
• InChIKey: MBWANCKRNUYEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-(2-methylheptyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(2-methylheptyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-tert-Butyl-phenyl)-4-(2-methyl-heptyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653088
• PubChem SID: 164286293
• PubChem CID: 4356608

CALCULATED PROPERTIES

• Acid pKa: 8.420535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.48729
• LogD (pH = 7.4): 6.4498453
• Log P: 6.4878616
• Molar Refractivity: 117.5245 cm^3
• Polarizability: 41.580692 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.241

Product Information

• Purity: 95%