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

• ChemBase ID: 233657
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccccc1OC
• InChI: InChI=1S/C16H15N3O2S/c1-20-12-9-7-11(8-10-12)19-15(17-18-16(19)22)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H,18,22)
• InChIKey: IHLIHENNNHQHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02246710
• PubChem SID: 164289567
• PubChem CID: 854613

CALCULATED PROPERTIES

• Acid pKa: 7.834466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6255298
• LogD (pH = 7.4): 2.4959586
• Log P: 2.6275
• Molar Refractivity: 109.7337 cm^3
• Polarizability: 34.91252 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%