5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230089
• Molecular Formular: C23H21N3O3S
• Molecular Mass: 419.49614
• Monoisotopic Mass: 419.13036255
• SMILES: n1(c(nnc1S)Cc1cc(c(cc1)OC)OC)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(n1c1ccc(cc1)Oc1ccccc1)S
• InChI: InChI=1S/C23H21N3O3S/c1-27-20-13-8-16(14-21(20)28-2)15-22-24-25-23(30)26(22)17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,30)
• InChIKey: ZVHXTYMROQAKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(3,4-Dimethoxy-benzyl)-4-(4-phenoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03150683
• PubChem SID: 164285999
• PubChem CID: 2342029

CALCULATED PROPERTIES

• Acid pKa: 7.487298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9845576
• LogD (pH = 7.4): 3.7392886
• Log P: 3.989
• Molar Refractivity: 130.0355 cm^3
• Polarizability: 46.31942 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.453

Product Information

• Purity: 95%