4-hexyl-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230077
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: c1(c2c[nH]c3c2cccc3)n(c(nn1)S)CCCCCC
• Canonical SMILES: CCCCCCn1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N4S/c1-2-3-4-7-10-20-15(18-19-16(20)21)13-11-17-14-9-6-5-8-12(13)14/h5-6,8-9,11,17H,2-4,7,10H2,1H3,(H,19,21)
• InChIKey: ZNHOXAUHWINAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexyl-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Hexyl-5-(1H-indol-3-yl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03152458
• PubChem SID: 164285987
• PubChem CID: 5673227

CALCULATED PROPERTIES

• Acid pKa: 8.359557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2314086
• LogD (pH = 7.4): 4.1885796
• Log P: 4.232026
• Molar Refractivity: 100.8725 cm^3
• Polarizability: 35.829803 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.693

Product Information

• Purity: 95%