4-(3-ethoxypropyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230348
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: n1(c(nnc1S)c1ccncc1)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C12H16N4OS/c1-2-17-9-3-8-16-11(14-15-12(16)18)10-4-6-13-7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,18)
• InChIKey: HSNHBILUSMRQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethoxypropyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-ethoxypropyl)-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-Ethoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03479129
• PubChem SID: 164286258
• PubChem CID: 2645653

CALCULATED PROPERTIES

• Acid pKa: 7.860061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0615348
• LogD (pH = 7.4): 0.94856155
• Log P: 1.0723474
• Molar Refractivity: 85.211 cm^3
• Polarizability: 28.522043 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%