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

• ChemBase ID: 236961
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nnc1S)c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C11H13N3OS/c1-15-8-7-14-10(12-13-11(14)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
• InChIKey: IIMBLUPFOJILLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05134111
• PubChem SID: 164292871
• PubChem CID: 2213668

CALCULATED PROPERTIES

• Acid pKa: 8.037005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8719755
• LogD (pH = 7.4): 1.7868475
• Log P: 1.8732522
• Molar Refractivity: 77.7539 cm^3
• Polarizability: 25.732569 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.629

Product Information

• Purity: 95%