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

• ChemBase ID: 231139
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C12H15N3OS/c1-9-4-3-5-10(8-9)11-13-14-12(17)15(11)6-7-16-2/h3-5,8H,6-7H2,1-2H3,(H,14,17)
• InChIKey: CIXNCXDSJYUDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Methoxy-ethyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03960523
• PubChem SID: 164287049
• PubChem CID: 2374187

CALCULATED PROPERTIES

• Acid pKa: 8.10577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.385574
• LogD (pH = 7.4): 2.3118105
• Log P: 2.3866735
• Molar Refractivity: 82.7951 cm^3
• Polarizability: 27.497017 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%