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

• ChemBase ID: 230188
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC(C)C)S
• InChI: InChI=1S/C13H17N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,18)
• InChIKey: SZPLBMGYMFKMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478379
• PubChem SID: 164286098
• PubChem CID: 3717628

CALCULATED PROPERTIES

• Acid pKa: 7.9981723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0054598
• LogD (pH = 7.4): 2.9132547
• Log P: 3.0068595
• Molar Refractivity: 86.9178 cm^3
• Polarizability: 29.399029 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%