5-(4-methoxyphenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240074
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CC(=C)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC(=C)C)S
• InChI: InChI=1S/C13H15N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-4-6-11(17-3)7-5-10/h4-7H,1,8H2,2-3H3,(H,15,18)
• InChIKey: WYBSOKBHOSUTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methoxyphenyl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-methoxyphenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01163903
• PubChem SID: 164295984
• PubChem CID: 789068

CALCULATED PROPERTIES

• Acid pKa: 7.9640565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.735664
• LogD (pH = 7.4): 2.6368039
• Log P: 2.7371674
• Molar Refractivity: 86.6183 cm^3
• Polarizability: 29.240301 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%