5-[4-(dimethylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239670
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(c(nnc1S)c1ccc(N(C)C)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H18N4OS/c1-20(2)13-6-4-12(5-7-13)16-18-19-17(23)21(16)14-8-10-15(22-3)11-9-14/h4-11H,1-3H3,(H,19,23)
• InChIKey: QNXKNQOAOPXBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364213
• PubChem SID: 164295580
• PubChem CID: 16637038

CALCULATED PROPERTIES

• Acid pKa: 8.032821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1302726
• LogD (pH = 7.4): 3.0563273
• Log P: 3.1446
• Molar Refractivity: 117.6991 cm^3
• Polarizability: 37.219265 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%