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

• ChemBase ID: 240076
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1S)c1c(OC)cccc1)CC(=C)C
• Canonical SMILES: COc1ccccc1c1nnc(n1CC(=C)C)S
• InChI: InChI=1S/C13H15N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-6-4-5-7-11(10)17-3/h4-7H,1,8H2,2-3H3,(H,15,18)
• InChIKey: HAHSPNKVPCFHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01163878
• PubChem SID: 164295986
• PubChem CID: 726844

CALCULATED PROPERTIES

• Acid pKa: 7.9995456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.735811
• LogD (pH = 7.4): 2.6438265
• Log P: 2.7371674
• Molar Refractivity: 86.6183 cm^3
• Polarizability: 29.247787 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%