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

• ChemBase ID: 115363
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n1(c(nnc1S)c1cnccc1)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C10H12N4OS/c1-15-6-5-14-9(12-13-10(14)16)8-3-2-4-11-7-8/h2-4,7H,5-6H2,1H3,(H,13,16)
• InChIKey: AESWXZAPHLYYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478229
• PubChem SID: 162100301
• PubChem CID: 2354722

CALCULATED PROPERTIES

• Acid pKa: 7.744224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6420964
• LogD (pH = 7.4): 0.50055736
• Log P: 0.6555797
• Molar Refractivity: 75.597 cm^3
• Polarizability: 24.845774 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.502

Product Information

• Purity: 95+%