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

• ChemBase ID: 240059
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC(=C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1CC(=C)C)S
• InChI: InChI=1S/C15H19N3O3S/c1-9(2)8-18-14(16-17-15(18)22)10-6-11(19-3)13(21-5)12(7-10)20-4/h6-7H,1,8H2,2-5H3,(H,17,22)
• InChIKey: DAMAJUGBLXHCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02669448
• PubChem SID: 164295969
• PubChem CID: 4652117

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4194033
• LogD (pH = 7.4): 2.2675643
• Log P: 2.421825
• Molar Refractivity: 99.5447 cm^3
• Polarizability: 34.282513 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.7462597

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%