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

• ChemBase ID: 232706
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(nnc1S)c1cc(OC)ccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1cccc(c1)OC
• InChI: InChI=1S/C17H17N3O2S/c1-3-22-14-9-7-13(8-10-14)20-16(18-19-17(20)23)12-5-4-6-15(11-12)21-2/h4-11H,3H2,1-2H3,(H,19,23)
• InChIKey: GGXNOFGWNJQQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619488
• PubChem SID: 164288616
• PubChem CID: 2487349

CALCULATED PROPERTIES

• Acid pKa: 7.8663297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.968155
• LogD (pH = 7.4): 2.8464844
• Log P: 2.97
• Molar Refractivity: 114.4823 cm^3
• Polarizability: 36.752544 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.289

Product Information

• Purity: 95%