4-butyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230796
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CCCC
• Canonical SMILES: CCCCn1c(S)nnc1c1ccc(cc1)OC
• InChI: InChI=1S/C13H17N3OS/c1-3-4-9-16-12(14-15-13(16)18)10-5-7-11(17-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,18)
• InChIKey: AEKWPLBNUPKFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-butyl-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Butyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03949047
• PubChem SID: 164286706
• PubChem CID: 2210361

CALCULATED PROPERTIES

• Acid pKa: 7.9984097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.085056
• LogD (pH = 7.4): 2.9928963
• Log P: 3.0864553
• Molar Refractivity: 87.0472 cm^3
• Polarizability: 29.399035 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%